Thanks for your time and help as always. I will see what I can do about that. Elie
> Date: Mon, 1 Oct 2012 08:38:15 -0400 > From: [email protected] > To: [email protected] > Subject: Re: [gmx-users] Error with "grompp" > > > > On 10/1/12 12:38 AM, Elie M wrote: > > > > Dear all, > > Maybe this error has been discussed before; I have checked previous > > messages on it but i could not resolve it. I have done a modified version > > of the oplsaa forcefield which I have called "ffoplsaamod.n2t". The top > > file was created successfully. However when I run grompp, I get the error: > > "Fatal error:Syntax error - File ffoplsaabon.itp, line 306Last line read:'[ > > bondtypes ]'" > > I tried to "uncomment" the bond types then the error moves to contraint > > types. What is the solution in this case? > > N.B: I have copied the file ffoplsaa.itp and called it "ffoplsaamod.itp".. > > Not sure if this has anything to do with the error. > > It probably does. The first #include statement in your topology is probably: > > #include "ffoplsaa.itp" > > That file, in turn, calls ffoplsaanb.itp and ffoplsaabon.itp. If you have > renamed the files, then ffoplsaanb.itp does not occur and cannot be #included > prior to ffoplsaabon.itp. The order of inclusion is essential for proper > functionality. > > If you need to make adjustments to the contents of any of these files, make a > local copy of the entire force field and make modifications, leaving the > files > located in $GMXLIB alone. Do not rename them unless you consistently rename > all > references to these files. > > -Justin > > -- > ======================================== > > Justin A. Lemkul, Ph.D. > Research Scientist > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
