Yes, I have studied the article by Jeffery B. Klauda and other articles related to C36. And know where the parameters of CHARMM36 were derived.
By the way, when I search the lipidbook to find the .itp file I can't find it! What about the lipid .itp ? Is it required yet? ( in your tutorial it's written "lipid.itp - Berger lipid parameters" ) Sincerely, Shima ----- Original Message ----- From: Justin A. Lemkul <jalem...@vt.edu> To: Discussion list for GROMACS users <gmx-users@gromacs.org> Cc: Sent: Friday, June 29, 2012 4:58 AM Subject: Re: [gmx-users] Berger lipid On 6/28/12 8:23 PM, Shima Arasteh wrote: > Thanks. > Yes, you told me this before CHARMM36 is better than CHARMM27. But I'm afraid > of using C36. Because I think it's a newer FF and and less studies have done > by it. Then if I face a problem, I can't find a way through articles! > > Don't you think so? > CHARMM36 was developed by the core CHARMM developers and I have no reason to doubt it. If there was ever a group to develop good CHARMM parameters, it's them :) Simply being "newer" is not a reason to doubt it. Have you read the paper where the parameters were derived? The reproduction of experimental observables is quite good. Ultimately, the choice is yours, but be ready to justify that choice to a skeptical audience (reviewers). -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
