[gmx-users] g_potential

change in conformation(phi/psi)? regards, Ansuman -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive

[gmx-users] problem while running production md

the cut-off out of the domain decomposition cell of their charge group in dimension x. This usually means that your system is not well equilibrated. any suggestion to get rid of this problem Ansuman Biswas Physics Department Indian Institute of Science Bangalore India -- This message

[gmx-users] md with multiple ligands

code file: toppush.c, line: 1071 Fatal error: Atoms in the .top are not numbered consecutively from 1 (rather, atomnr = 1, while at->nr = 40) I know that the problem is related to the merging of 4 itp files. Please let me how I should do that. thanking you, with regards, Ansuman Biswas C/O P

[gmx-users] Re: gmx-users Digest, Vol 106, Issue 68

flowed > > > > On 2/13/13 5:24 AM, Ansuman Biswas wrote: >> >> Dear gromacs users, >> >> I wish to run a protein ligand md in Gromacs 4.5.3 with charmm force >> field. Its a dimeric protein with a MG ion and 2 ligands bound to two >> active sites. I w

[gmx-users] md with multiple ligands

Original Message Subject: Re: gmx-users Digest, Vol 106, Issue 68 From:ansuman@localhost Date:Thu, February 14, 2013 10:16 am To: gmx-users@gromacs.org

[gmx-users] md with multiple ligands

nt-Type: text/plain; charset=ISO-8859-1; format=flowed >> >> >> >> On 2/13/13 5:24 AM, Ansuman Biswas wrote: >>> >>> Dear gromacs users, >>> >>> I wish to run a protein ligand md in Gromacs 4.5.3 with charmm force >>> field. It

[gmx-users] md with multiple ligands

Original Message Subject: md with multiple ligands From:ansuman@localhost Date:Mon, February 18, 2013 8:28 pm To: gmx-users@gromacs.org -- Message: 8