[gmx-users] tfe.itp

2008-08-20 Thread shahrbanoo karbalaee
Dear justin I made topology top for tfe with gromos53a5.and I solvated in spc and 40molecule tfe.I includeed tfe.itp in topology.but when I do grompp I get this error.(I edit the name of atoms with name in rtp file HT) Generated 165 of the 1596 non-bonded parameter combinations ERROR 0 [file

Re: [gmx-users] tfe.itp

2008-08-20 Thread Justin A. Lemkul
shahrbanoo karbalaee wrote: Dear justin I made topology top for tfe with gromos53a5.and I solvated in spc and 40molecule tfe.I includeed tfe.itp in topology.but when I do grompp I get this error.(I edit the name of atoms with name in rtp file HT) Generated 165 of the 1596 non-bonded parameter

[gmx-users] tfe.itp

2008-08-20 Thread shahrbanoo karbalaee
Dear justin after edit tfe.itp , I did the command grompp and I got this error : error input solvated.gro. Do I have to make spc.gro with tis forcefield(gromos965a)? best -- sh-karbalaee ___ gmx-users mailing listgmx-users@gromacs.org