Hello! I did some simulation with a protein moleculesusing the v-rescale thermostat. First I ran a simulation in the NVT ensemble with md-vv intergrator , conserved energy was constant , but temperature is too low or too high.
Then I tried simulating the system with md-vv-avek or leap-frog intergrator ,temperature is OK, but conserved energy has drift. Using nose-hoover chain, Temperature is OK and conserved energy was constant . So what is going wrong ? Thanks in advance.
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