[gmx-users] grompp problem

Jens Pohl Pohl.Jens at web.de
Sat Jan 26 08:30:32 CET 2008

> My guess is that your .mdp file is in windows format with carriage returns. Try fixing that, or at least testing it
> based on what is here:
> http://www.gromacs.org/pipermail/gmx-users/2007-July/028457.html
> Note that you still did not provide nearly enough info. I suggest that you run grompp then copy the entire span including your 
> command 'grompp...' to the end of the output.
> Also, I just did a search for your error message:
> Source code file: grompp.c, line: 1109
> on the gromacs search site and the first link is this:
> http://www.gromacs.org/pipermail/gmx-users/2008-January/031877.html
> and the next one in that thread is a putative solution.
> I suggest that look through your output and try to find the error / warning messages and search them.
> Chris.

Hello Chris,

thank you very much for the links, I guess they will be very helpful now and then (when the next problem occurs).

But I guess it was really the problem with the misspelling in the selection (yea instead of yes), because after that I was able to prepare three more proteins for mdrun without any error.

Thanks again

Jetzt neu! Schützen Sie Ihren PC mit McAfee und WEB.DE. 30 Tage
kostenlos testen. http://www.pc-sicherheit.web.de/startseite/?mc=022220

More information about the gromacs.org_gmx-users mailing list