Moeed wrote:
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.
No one can tell unless you describe what should be in the system, what is in the
topology, what force field you're using, etc.
-Justin
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
-------------------------------------------------------
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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