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Does anyone know if having OPEN MPI, I will be able to compile dl poly Classic 2.19?
Thank you
posted 4 days ago
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Does anyone knows if having OPEN MPI will be able to compile DL-POLY 2.19? Classic ona.
posted 4 days ago
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Dear Dr. William Smith,
I am apologize for disturbing you. I was wandering if I could ask you a question about DL_POLY Classic software.
I intend to use DL_POLY Classic software for molecular dynamics simulation of certain polymer. I would like to treat some groups of atoms as rigid bodies connected with constrained bonds. In the DL_POLY Classic manual QSHAKE algorithm with constrained bond length between rigid bodies described. Is there any possibility to make constraints also for bond angles between linked rigid bodies (besides the constraint for the bond length which connects them)? In other words, is there any possibility to only treat only their torsional motion (to fix the length of the bond between rigid bodies and angles between them, but to allow torsional motion)?
I would appreciate very much if you could answer me. Thank you.
With sincere regards,
Ljiljana
posted 2 months ago
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