[gmx-users] gromacs (4.5) installation problem

Moeed lecielll at googlemail.com
Thu Sep 30 18:32:03 CEST 2010

Dear experts,

I have installed newest version of gromacs (4.5) on our cluster. When I
issue the command below to test installation I get an error about atom type
CU+2. I am not using such atom type at all! Could you please help me what
wrong is. Thanks.

My system contains only C and H atoms!. Force field: OPLSAA

grompp -f *.mdp -c *.gro -p *.top -o out >& output.grompp_md

NOTE 1 [file md-NVT-revised.mdp]:
 nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting
 nstcomm to nstcalcenergy

Generated 332520 of the 332520 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 0.5
Generated 332520 of the 332520 1-4 parameter combinations

Program grompp, VERSION 4.5
Source code file: toppush.c, line: 1166

Fatal error:
Atomtype CU2+ not found
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
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