Re: [gmx-users] Urea topology problem

2008-12-19 Thread David van der Spoel
ers@gromacs.org > Subject: Re: [gmx-users] Urea topology problem > > Rebeca García Fandiño wrote: > > Hello, > > I don´t understand the correction I should do from itp. > > I have removed from the urea original urea.itp these lines, > > don't use this mode

RE: [gmx-users] Urea topology problem

2008-12-19 Thread Rebeca García Fandiño
.uu.se> To: gmx-users@gromacs.org> Subject: Re: [gmx-users] Urea topology problem> > Rebeca García Fandiño wrote:> > Hello,> > I don´t understand the correction I should do from itp.> > I have removed from the urea original urea.itp these lines,> > don't

Re: [gmx-users] Urea topology problem

2008-12-18 Thread David van der Spoel
ers@gromacs.org > Subject: Re: [gmx-users] Urea topology problem > > > > Rebeca García Fandiño wrote: > > > > > > > ERROR 1 [file solvated.top, line 39]: > > > > atom C1 (Res UREA-1) has mass 0 > > > > > > In urea.itp,

Re: [gmx-users] Urea topology problem

2008-12-18 Thread Justin A. Lemkul
Rebeca Garcia Parc Cientific de Barcelona rega...@hotmail.com <mailto:rega...@hotmail.com> > Date: Thu, 18 Dec 2008 09:21:41 -0500 > From: jalem...@vt.edu > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] Urea topology problem > > > > Rebeca Garcí

RE: [gmx-users] Urea topology problem

2008-12-18 Thread Rebeca García Fandiño
entific de Barcelona rega...@hotmail.com > Date: Thu, 18 Dec 2008 09:21:41 -0500> From: jalem...@vt.edu> To: > gmx-users@gromacs.org> Subject: Re: [gmx-users] Urea topology problem> > > > > Rebeca García Fandiño wrote:> > > > > > > ERROR 1 [file solv

Re: [gmx-users] Urea topology problem

2008-12-18 Thread Justin A. Lemkul
Rebeca García Fandiño wrote: ERROR 1 [file solvated.top, line 39]: atom C1 (Res UREA-1) has mass 0 In urea.itp, no masses are defined. If you correct the format of this file (see Chapter 5 of the manual), then this issue should be resolved. Which force field does this urea.it