Hi everyone,
I am currently running in a problem with pmemd.cuda.
I am simulating a Ti-complex in dichloromethane. CH2CL2 is represented by a 5 point rigid model.
When doing this I get the following error:
0: 280 - 283 and 2: 281 - 283
Hydrogen atom 283 appears to have multiple bonds to atoms 280 and 283 which is illegal for SHAKEH.
0: 280 - 283 and 4: 282 - 283
Hydrogen atom 283 appears to have multiple bonds to atoms 280 and 283 which is illegal for SHAKEH.
0: 280 - 283 and 5: 283 - 284
Hydrogen atom 283 appears to have multiple bonds to atoms 280 and 284 which is illegal for SHAKEH.
Exiting due to the presence of inconsistent SHAKEH hydrogen clusters.
This corresponds to the first solvent molecule. I have seen in the AMBER mailing list that this kind of problem appeared previously for water and that this has been solved.
Has anyone an idea how this could be fixed with other type of solvents then water? Or how to work around this?
Thanks in advance for the help
Best regards
Alain Chaumont
Dr. Alain Chaumont
Universitee de Strasbourg
UMR 7140
Laboratoire de Chimie Moléculaire de l’Etat Solide
4, rue B. Pascal
67008 Strasbourg
France
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Received on Tue Oct 10 2017 - 05:00:03 PDT
