Dear All, I am trying to run an NVE simulation using Gromacs but not able to conserve the total energy for the system. I have gone through the discussion given about the NVE parameters and I used all possible values (several md run) of the below parameters: dt = 0.002 nstlist = 10 constraint_algorithm = lincs constraints = all-bonds lincs_iter = 4 lincs_order = 10 unconstrained-start = no If anyone has gone through this similar problem and they have some solution, please give your valuable suggestions to resolve this issue.
Regards
Dalip Kumar Usually double precision is required for NVE to conserve energy. Gromacs is by default complied in single precision. If double precision Gromacs still cannot conserve energy, try smaller timestep.
Sun Tiedong: Thank you so much for your advice. Have you performed the NVE simulation? I have tried with double precision but still facing the same problem. If you have done an NVE simulation, please share your .mdp parameters, so that I can rectify the issue and where I am making the mistakes.
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