Hello, 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. Regards, 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 > > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
