Dear Sarah,
I use the command grompp, it seems it can recognize all the other atomtypes in the ligand.itp. Thus how to solve the special HS14? Brett At 2016-05-12 15:03:59, "Sarath Chandra" <[email protected]> wrote: >What command did you use (pdb2gmx/grompp)? You have to check whether your >ligand.itp is referenced in your topol.top for grompp to find the atomtypes >present in your gro. > >Regards, > >Sarath > >-- >Sarath Chandra Dantu, PhD, ELS >Room No. 606, New BSBE Building >Department of Biosciences and Bioengineering >Indian Institute of Technology Bombay >Powai Mumbai, 400-076, India > > >On 12 May 2016 at 11:40, Brett <[email protected]> wrote: > >> Dear All, >> >> By ADP with 54a7 force field, I got a ligand.itp, which contains atomtype >> HS14. However when I run the md by gromacs with that ligand.itp, it told me >> the "Atomtype HS14 not found". >> >> WIll you please tell me how to make gromacs recognize the atomtype HS14? >> >> Brett >> -- >> 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].
