Hello, I set zero charges to all atoms using the commands below:
grompp -f *.mdp -c *_em.gro -p *.top -o *_md.tpr tpbconv –s *_md.tpr -o *-ZERO_md.tpr –zeroq mdrun -s *-ZERO_md -o -c -e -x -v So before doing mdrun md I add tpbconv command and use the out put *-ZERO_md.tpr for the mdrun md step. I did not touch mdp file to exclude coulombtype = rcoulomb-switch = 0 rcoulomb = 1.0 Although g_Energy is giving zero values for coulomb SR and 14 terms, CPU time doesnt change for the models with and without charges. I am just curious why run time is not changing given that electrostatics is the most time consuming calculation. Do I need to remove above lines from mdp? I am doubtful if electrostatic has been ignored from my model. Please let me know your ideas. Thank you,
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