[gmx-users] error on graphene sheet simulation
Devargya Chakraborty
devargyachakraborty.kgp at gmail.com
Fri Feb 28 09:23:50 CET 2020
while going through your tutorial on graphene sheet i was facing an error.
https://erastova.xyz/teaching/practical-simulations-for-molecules-and-materials/material-simulations/graphene-simulation-set-up/
NOTE 2 [file nvt.mdp]:
The Berendsen thermostat does not generate the correct kinetic energy
distribution. You might want to consider using the V-rescale thermostat.
Setting the LD random seed to 164492569
Generated 20503 of the 20503 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 1
Generated 17396 of the 20503 1-4 parameter combinations
ERROR 1 [file GRA.itp, line 7]:
Atomtype CG2R61 not found
There were 2 notes
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Program: gmx grompp, version 2019.1
Source file: src/gromacs/gmxpreprocess/toppush.cpp (line 1333)
Fatal error:
There was 1 error in input file(s)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
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can you give any suggestion what could have gone wrong...
thanks
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