[gmx-users] Re: the charmm force field in gromacs

Pär Bjelkmar bjelkmar at cbr.su.se
Wed Nov 10 15:54:52 CET 2010


I forward your e-mail to the gmx-users mailing list so that other can see and get help from this. I don't fully understand your question but the testing went as this: We took small peptides (tripeptides typically) of arbitrary conformations of the amino acids and compared the energies of that particular configuration between the force field (CHARMM in this case) in GROMACS and in the CHARMM _program_. If they match, it of course means that the functional forms and parameters are correctly converted to GROMACS. For more information take a look in Bjelkmar et al. JCTC 2010.

Please post to this list for future correspondance.

Pär Bjelkmar

10 nov 2010 kl. 15.29 skrev Xin Chen:

> Professor Bjelkmar:
>    Hello, I am a student studying for molecular simulation. When comparing parameter files for different force fields, I met some difficulties. As you've said you have tested version 1.0 on all aminoacids (in addition to lignin and cellulose), I mail this to find whether i could get some help. Could you tell me the conformations of these aminoacids and the steps for testing. Thank you very much. Best wishes.
>                                 Xin Chen
>                                     2010.11.10

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