You should modify g_saltbr code. Alternativley, you can create a fake .top file where charge are 0 except on carged groups (i.e. carboxylic atoms) that are supposed to interact. This new .top file can be used to have a new .tpr where only the interesting atoms are charged and are detected by g_saltbr as part of a putative interaction.
Francesco 2012/9/21 Albert <[email protected]> > On 09/21/2012 10:48 AM, francesco oteri wrote: > >> Hi, >> because g_saltbr calculates the data regarding any charge-charge >> interaction ( neg neg, neg pos, pos pos). >> Small problem: every atoms (C,H,S,P...) has a charge so the outputs >> contains the distances among al the >> n*(n-1)/2 atom couples!!!! >> >> Francesco >> > > Hello : > > thank you very much for kind reply. > Is it possible simple restrict the calculation to protein sidechain? > > > thank you very much > best > Albert > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> > -- Cordiali saluti, Dr.Oteri Francesco -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
