CCPForge > Projects > ChemShell-Q-Chem interface

author	Denis Flaig <denis@work-laptop.(none)>
	Tue, 6 Sep 2011 09:25:14 +0000 (11:25 +0200)
committer	Denis Flaig <denis@work-laptop.(none)>
	Tue, 6 Sep 2011 09:25:14 +0000 (11:25 +0200)
commit	119b1d1f0d79df2d6d9a48f7ffd774f869366024
tree	3779a844d34bf91bf51fcc9bb37c79763881b3ea	tree \| snapshot

initial git setup

2435 files changed:

Makefile	[new file with mode: 0755]	blob
README	[new file with mode: 0755]	blob
contrib/CNStoCh.f90	[new file with mode: 0644]	blob
contrib/IntErr	[new file with mode: 0755]	blob
contrib/Integration.nb	[new file with mode: 0644]	blob
contrib/NoUB.awk	[new file with mode: 0644]	blob
contrib/average.f	[new file with mode: 0755]	blob
contrib/averall	[new file with mode: 0755]	blob
contrib/averall.par	[new file with mode: 0644]	blob
contrib/fep_convert.f90	[new file with mode: 0644]	blob
contrib/groupdistance.tcl	[new file with mode: 0755]	blob
contrib/nightliy_build/cselnx1/build_chemsh_gnu	[new file with mode: 0755]	blob
contrib/nightliy_build/cselnx1/build_chemsh_intel	[new file with mode: 0755]	blob
contrib/nightliy_build/cselnx1/build_chemsh_pg	[new file with mode: 0755]	blob
contrib/nightliy_build/jk37vig/build_chemsh	[new file with mode: 0755]	blob
contrib/nightliy_build/jk37vig/build_chemsh_intel	[new file with mode: 0755]	blob
contrib/nightliy_build/jk37vig/build_chemsh_pg	[new file with mode: 0755]	blob
contrib/prepmass.chm	[new file with mode: 0755]	blob
contrib/protTool.f90	[new file with mode: 0644]	blob
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examples/quasi/enzymes/4TAPAP_wat961/top_all22_prot_mod.inp	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat7584_dyn/Makefile	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat7584_dyn/par_all22_prot_mod.inp	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat7584_dyn/pocket_mqpa.c	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat7584_dyn/pocket_mqpa.psf	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat7584_dyn/pocket_mqpa_dyn.chm	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat7584_dyn/save.chm	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat7584_dyn/top_all22_prot_mod.inp	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat83/energy.chm	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat83/mqpa_wat83.c	[new file with mode: 0644]	blob
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examples/quasi/enzymes/MQPA_wat83/mqpa_wat83.opt	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat83/mqpa_wat83.pdb	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat83/mqpa_wat83.psf	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat83/par_all22_prot_mod.inp	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat83/save.chm	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat83/test.chm	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat83/top_all22_prot_mod.inp	[new file with mode: 0644]	blob
examples/quasi/enzymes/MQPA_wat83/water_pocket.crd	[new file with mode: 0644]	blob
examples/quasi/enzymes/TIM_qmmm/AMINO.RTF	[new file with mode: 0755]	blob
examples/quasi/enzymes/TIM_qmmm/DHAP.RTF	[new file with mode: 0755]	blob
examples/quasi/enzymes/TIM_qmmm/MASSES.RTF	[new file with mode: 0755]	blob
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examples/quasi/enzymes/TIM_qmmm/aca_hdlc.chm	[new file with mode: 0755]	blob
examples/quasi/enzymes/TIM_qmmm/complete.pdb	[new file with mode: 0755]	blob
examples/quasi/enzymes/TIM_qmmm/complete.prm	[new file with mode: 0755]	blob
examples/quasi/enzymes/TIM_qmmm/complete.psf	[new file with mode: 0755]	blob
examples/quasi/enzymes/TIM_qmmm/l1_energy.chm	[new file with mode: 0755]	blob
examples/quasi/enzymes/TIM_qmmm/l1_hdlc.chm	[new file with mode: 0755]	blob
examples/quasi/enzymes/TIM_qmmm/l2_energy.chm	[new file with mode: 0755]	blob
examples/quasi/enzymes/TIM_qmmm/l2_hdlc.chm	[new file with mode: 0755]	blob
examples/quasi/enzymes/TIM_qmmm/save.chm	[new file with mode: 0755]	blob
examples/quasi/enzymes/TIM_qmmm/shift_energy.chm	[new file with mode: 0755]	blob
examples/quasi/enzymes/TIM_qmmm/shift_hdlc.chm	[new file with mode: 0755]	blob
examples/quasi/enzymes/TIM_qmmm/start.xyz	[new file with mode: 0755]	blob
examples/quasi/enzymes/tim_pgh/Makefile	[new file with mode: 0644]	blob
examples/quasi/enzymes/tim_pgh/all.charmm	[new file with mode: 0644]	blob
examples/quasi/enzymes/tim_pgh/charmm.c	[new file with mode: 0644]	blob
examples/quasi/enzymes/tim_pgh/half_h2o.pdb	[new file with mode: 0644]	blob
examples/quasi/enzymes/tim_pgh/half_pgh.pdb	[new file with mode: 0644]	blob
examples/quasi/enzymes/tim_pgh/half_pgh.psf	[new file with mode: 0644]	blob
examples/quasi/enzymes/tim_pgh/half_pgh.rtf	[new file with mode: 0644]	blob
examples/quasi/enzymes/tim_pgh/half_pgh_min.pdb	[new file with mode: 0644]	blob
examples/quasi/enzymes/tim_pgh/half_tim.pdb	[new file with mode: 0644]	blob
examples/quasi/enzymes/tim_pgh/par_mod.inp	[new file with mode: 0644]	blob
examples/quasi/enzymes/tim_pgh/qmmm.chm	[new file with mode: 0644]	blob
examples/quasi/enzymes/tim_pgh/save.chm	[new file with mode: 0644]	blob
examples/quasi/enzymes/tim_pgh/top_all22_prot.inp	[new file with mode: 0644]	blob
examples/quasi/surfaces/test1/basis_zno_new	[new file with mode: 0644]	blob
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examples/quasi/surfaces/test1/template.ff	[new file with mode: 0644]	blob
examples/quasi/surfaces/test1/test1.chm	[new file with mode: 0644]	blob
examples/quasi/surfaces/test1/test_8_new.pun	[new file with mode: 0644]	blob
examples/quasi/zeolites/dz.chm	[new file with mode: 0644]	blob
examples/restraints/all.chm	[new file with mode: 0644]	blob
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examples/restraints/dynamics.chm	[new file with mode: 0644]	blob
examples/restraints/ethanol_tdi.chm.tcl	[new file with mode: 0644]	blob
examples/restraints/ethanol_umbrella.chm	[new file with mode: 0644]	blob
examples/restraints/readme.txt	[new file with mode: 0644]	blob
examples/restraints/sample_tdi	[new file with mode: 0755]	blob
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examples/restraints/standalone.chm	[new file with mode: 0644]	blob
examples/restraints/torsion.chm	[new file with mode: 0644]	blob
examples/run_validation.tcsh	[new file with mode: 0755]	blob
examples/surface/Makefile	[new file with mode: 0644]	blob
examples/surface/h2o_relax.chm	[new file with mode: 0644]	blob
examples/surface/h2o_rigid.chm	[new file with mode: 0755]	blob
examples/taskfarm/commands.chm	[new file with mode: 0644]	blob
examples/taskfarm/force.chm	[new file with mode: 0644]	blob
examples/taskfarm/neb.chm	[new file with mode: 0644]	blob
examples/turbomole/Makefile	[new file with mode: 0644]	blob
examples/turbomole/basisspec.chm	[new file with mode: 0644]	blob
examples/turbomole/cc2_eandg.chm	[new file with mode: 0644]	blob
examples/turbomole/cc2ex_eandg.chm	[new file with mode: 0644]	blob
examples/turbomole/dispersion_energy.chm	[new file with mode: 0644]	blob
examples/turbomole/dispersion_gradient.chm	[new file with mode: 0644]	blob
examples/turbomole/h2o_dimer_elec.chm	[new file with mode: 0644]	blob
examples/turbomole/h2o_pot.chm	[new file with mode: 0644]	blob
examples/turbomole/h2o_pot_ri.chm	[new file with mode: 0644]	blob
examples/turbomole/hf.chm	[new file with mode: 0644]	blob
examples/turbomole/mp2_eandg.chm	[new file with mode: 0644]	blob
examples/turbomole/rpas_eandg.chm	[new file with mode: 0644]	blob
examples/turbomole/scf3_explicit_ecp.chm	[new file with mode: 0644]	blob
examples/turbomole/urpa_eandg.chm	[new file with mode: 0644]	blob
examples/validate	[new file with mode: 0755]	blob
examples/validate.buildbot.tcsh	[new file with mode: 0755]	blob
examples/validate.chm	[new file with mode: 0644]	blob
examples/validate_buildbot.chm	[new file with mode: 0644]	blob
examples/validate_long.chm	[new file with mode: 0644]	blob
examples/vmd/par_all27_prot_lipid.prm	[new file with mode: 0644]	blob
examples/vmd/psfgen.pdb	[new file with mode: 0644]	blob
examples/vmd/psfgen.psf	[new file with mode: 0644]	blob
examples/vmd/top_all27_prot_lipid.rtf	[new file with mode: 0644]	blob
examples/vmd/xplor_dl_poly_energy.chm	[new file with mode: 0644]	blob
examples/xtal/Makefile	[new file with mode: 0644]	blob
examples/xtal/README	[new file with mode: 0644]	blob
examples/xtal/c_prepare_input.chm	[new file with mode: 0644]	blob
examples/xtal/create.chm	[new file with mode: 0644]	blob
examples/xtal/delete_symmetry.chm	[new file with mode: 0644]	blob
examples/xtal/extend.chm	[new file with mode: 0644]	blob
examples/xtal/fit.grid	[new file with mode: 0644]	blob
examples/xtal/fit_pdc.chm	[new file with mode: 0644]	blob
examples/xtal/water.coo	[new file with mode: 0644]	blob
examples/xtal/water_asym.coo	[new file with mode: 0644]	blob
examples/xtal/water_sample.fld	[new file with mode: 0644]

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