[gmx-users] Re: potential energy increases

bmbbl at leeds.ac.uk bmbbl at leeds.ac.uk
Sun Jun 12 13:11:38 CEST 2005

Dear all,

Your explanation does make sense to me. However, why does the same thing happen
when I switch on free_energy = yes in .mdp and continue to do 100ps more
equilibrium simulation? Now both EQB are under same temperature approximately.
Could it be the effect of soft-core as 1.5 whereas it is hard-core in the
previous EQB?


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