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.
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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