Re: Big oscillations during QM/MM minimization

From: mariano spivak (mariano_at_ks.uiuc.edu)
Date: Tue Jun 18 2019 - 09:57:34 CDT

I will try the same calculation without implicit solvent since there is not
much to gain in terms of speed in the MM part when the bottleneck is the QM
calculation.
Try without "GBIS on" and let me know if you still have the same issue, you
might need to solvate the system (try VMD solvate plugin). In any case, I
would suggest you send me privately the files necessary so I can test and
figure out the problem.

Mariano Spivak, Ph.D.

Theoretical and Computational Biophysics Group

Beckman Institute, University of Illinois.

mariano_at_ks.uiuc.edu

mspivak_at_illinois.edu

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