Dear experts,<br>
<br>
I have installed newest version of gromacs (4.5) on our cluster. When I<br>
issue the command below to test installation I get an error about atom type<br>
CU+2. I am not using such atom type at all! Could you please help me what<br>
wrong is. Thanks.<br><br>My system contains only C and H atoms!. Force field: OPLSAA<br><br>
<br>
grompp -f *.mdp -c *.gro -p *.top -o out >& output.grompp_md<br>
<br>
NOTE 1 [file md-NVT-revised.mdp]:<br>
nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting<br>
nstcomm to nstcalcenergy<br>
<br>
Generated 332520 of the 332520 non-bonded parameter combinations<br>
Generating 1-4 interactions: fudge = 0.5<br>
Generated 332520 of the 332520 1-4 parameter combinations<br>
<br>
-------------------------------------------------------<br>
Program grompp, VERSION 4.5<br>
Source code file: toppush.c, line: 1166<br>
<br>
Fatal error:<br>
Atomtype CU2+ not found<br>
For more information and tips for troubleshooting, please check the GROMACS<br>
website at <a href="http://www.gromacs.org/Documentation/Errors" target="_blank">http://www.gromacs.org/Documentation/Errors</a><br><br><br><br><br>