Hi Justin, thank you for your mail. Sorry that I didn't first check than help. Eva
> > > On 7/11/12 10:24 AM, [email protected] wrote: >> Hi everybody, >> >> I wanted to ask if there is a possibility to tell pdb2gmx which residues >> I >> want to be protonated or not. >> So that I can for example say HIS at position 29 shell be protonated >> twice. >> >> I need this for further electrostatic analysis. >> > > Please read pdb2gmx -h. There are tons of available options to control > protonation of any and all titratable residues. > > -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 [email protected] > 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 [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
