Re: [gmx-users] mdrun outputs incorrect resnames

2013-05-26 Thread Tsjerk Wassenaar
No, the residue names are the those from the .top file. But that's not the same as the moleculetypes. You have to change the residue names in the [ atoms ] section. Cheers, Tsjerk On Sun, May 26, 2013 at 12:57 AM, Mark Abraham mark.j.abra...@gmail.comwrote: AFAIK, the residue names in the

Re: [gmx-users] mdrun outputs incorrect resnames

2013-05-26 Thread Reid Van Lehn
Great, thank you that did the trick. My fault for not realizing this earlier. Best, Reid On Sun, May 26, 2013 at 2:12 AM, Tsjerk Wassenaar tsje...@gmail.com wrote: No, the residue names are the those from the .top file. But that's not the same as the moleculetypes. You have to change the

Re: [gmx-users] mdrun outputs incorrect resnames

2013-05-25 Thread Mark Abraham
AFAIK, the residue names in the mdrun output .gro file are those of the structure file you gave to grompp. Mark On Sun, May 26, 2013 at 12:31 AM, Reid Van Lehn rvanl...@gmail.com wrote: Hello, I am simulating a lipid bilayer and wish to apply position restraints to only a subset of the