[gmx-users] Getting started - Peptide

Artur Panczakiewicz mail at apanczakiewicz.com
Thu Sep 23 14:24:49 CEST 2010

Dear Gromacs Users,

I'm a freshman and would like to lear how to use GROMACS in my
research starting from tutorial. I've just installed the newest
version and try to repeat all of the steps from the chapter that
describes the preparation of Ribonuclease A to MD simulation. In my
case it is not possible, unfortunatelly. The grompp program crashes
such a way:

Program grompp, VERSION 4.5.1
Source code file: toppush.c, line: 1987

Fatal error:
No such moleculetype SOL
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

I tried to install GROMACS on other machine with different Linux
distribution but the error in grompp was the same.
What is important, I installed version 4.0.7 and it works well! I
don't have any idea what is going on.
Does anyone have a similar problem?


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