Re: [gmx-users] Using groups in the mdp file

--- On Mon, 6/2/12, Ignacio Fernández Galván wrote: > The .gro file does not contain any mention to "ACX", but I > believe it's not needed, as long as it's in the .top, > right? It seems that default group names are generated not from moleculetype names, but from residue names. At least that's

Re: [gmx-users] Using groups in the mdp file

Ignacio Fernández Galván wrote: --- On Mon, 6/2/12, Justin A. Lemkul wrote: Perhaps the OP can provide the original grompp command and whether or not the -n flag was invoked. An incorrect index file can also give this error, I believe, if it does not contain the desired group. I'm not usi

Re: [gmx-users] Using groups in the mdp file

--- On Mon, 6/2/12, Justin A. Lemkul wrote: > Perhaps the OP can provide the original grompp command and > whether or not the -n flag was invoked.  An incorrect > index file can also give this error, I believe, if it does > not contain the desired group. I'm not using an index file. The grompp c

Re: [gmx-users] Using groups in the mdp file

francesco oteri wrote: Hi Ignacio, You can solve the problem creating an index file through make_ndx. In such a file you need a group called ACX. Then use the index.ndx in grompp. In principle, an index file is not necessary here, as ACX should be generated as a default group since it is de

Re: [gmx-users] Using groups in the mdp file

Hi Ignacio, You can solve the problem creating an index file through make_ndx. In such a file you need a group called ACX. Then use the index.ndx in grompp. Francesco 2012/2/6, Ignacio Fernández Galván : > Hi all, > > I have a system with a molecule called ACX plus water (molecules called > SOL),

[gmx-users] Using groups in the mdp file

Hi all, I have a system with a molecule called ACX plus water (molecules called SOL), but when I try to use "ACX" as a group name in the .mdp file, grompp says such a group does not exist: --- Program grompp, VERSION 4.5.5 Source code file: re