Re: [gmx-users] Re: grompp: Atoms in the .top are not numbered consecutively

D. Ensign wrote: I'm having a lovely time with my old pal grompp, except for the grumpiness after replacing eight water molecules with ions in my system and discovering -- to my astonishment -- the following message: "Atoms in the .top are not numbered consecutively from 1" Well, this is intere

Re: [gmx-users] Re: grompp: Atoms in the .top are not numbered consecutively

Try this: 1. Paste this at the place of my_ions.itp to replace it. [ moleculetype ] NA+ 1 [ atoms ] 1 amber99_31 1 NA+ NA+ 1 122.99000 [ moleculetype ] CL- 1 [ atoms ] 1 amber99_30 1 CL- CL- 1 -1

[gmx-users] Re: grompp: Atoms in the .top are not numbered consecutively

> > > I'm having a lovely time with my old pal grompp, except for the > > > grumpiness after > > > replacing eight water molecules with ions in my system and discovering -- > > > to my > > > astonishment -- the following message: > > > > > > "Atoms in the .top are not numbered consecutively from

[gmx-users] Re: grompp: Atoms in the .top are not numbered consecutively

from 1 References: <[EMAIL PROTECTED]> In-Reply-To: <[EMAIL PROTECTED]> MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.7 X-Authenticated-User: densign X-Originating-IP: 171.65.103.75 > > I'm having a lovely