Thanks a ton for the immediate heads up. It's working. Any comment on the warning of the matching atom names? Is the ATB server unreliable or is the warning a harmless catch that can be overlooked?
On Thu, May 24, 2018 at 1:54 PM, Mark Abraham <[email protected]> wrote: > That option needs a number, like -maxwarn 1 > > Mark > > On Thu, May 24, 2018, 10:23 sai manohar <[email protected]> > wrote: > > > Hi, > > > > I'e prepared the drug.itp file from the ATB server, but for every MD > > simulation run, while preparing the ions.tpr I'm getting a warning with > the > > matching of the atom name between topol.top and solv.gro which isn't > > progressing. I believe all of them are harmless warning, so intend to use > > the -maxwarn in the command. Where do I place it in the grompp function. > > > > I've tried, > > > > *gmx grompp -f em.mdp -c solv.gro -p topol.top -o ions.tpr -maxwarn* > > > > However, no matter where I insert it in the command, it's returning an > > error saying, > > > > Invalid command-line options > > Too few (valid) values. > > > > > > I'd be grateful if anyone could suggest the appropriate command line > usage > > or the means to rectify the atom matching. > > > > > > > > Thanks in advance. > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to [email protected]. > > > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/ > Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to [email protected]. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
