Hi :) I got the parameters of the first 3 residues of the peptide and when I got 0.008e for total charge of the first 2 residues ( formyl and valine). It is expected to be zero.
Is the 0.008e acceptable? Or I look for an other way to get the correct parameters and charges? Thaankkkkkkkkkkkkkks! :) Sincerely, Shima ________________________________ From: Justin A. Lemkul <jalem...@vt.edu> To: Discussion list for GROMACS users <gmx-users@gromacs.org> Sent: Monday, July 9, 2012 12:35 AM Subject: Re: [gmx-users] define a new residue On 7/8/12 12:43 PM, Shima Arasteh wrote: > OK. > What about generating an output file through CGenFF by the first 3 residues > of the protein, rather thn the first 2 (formyl+valine)? > > Maybe. Try it and see, rather than waiting a few hours for someone to get around to replying :) -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