[gmx-users] Re: Potential energy from a previous configuration mismatch

escajarro juan-manuel.castillo at mv.uni-kl.de
Fri Nov 30 10:45:27 CET 2012

Thanks for the tip about nstlist, I will make good use of it. 

I also tried the NPT and the NVT ensembles with different temperatures and
pressures, and I always had blow-up and large energies. Now I tried
decreasing the time step up to 10 times, but still have blow-up problem and
the potential energy at the start of the MD is 1E10 times larger that after
minimization. Most often the contraints give problems, but I have read that
it is normal and it makes sense. Just in case, I tried different lincs
parameters, and also shake instead, but always with the same result.

Is there any other thing I can check?

Thanks for your advice

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