[gmx-users] Re: Secondary structure loss in implicit solvent simulations

[K. Singhal]

Hi

It's not necessarily GPU-specific, it's implicit solvent-specific. I don't get these problems in explicit solvent simulations on CPU, only in implicit solvent simulations both on GPU as well as CPU. One of the problems that I can think of is unbalanced charges that I would have balanced out using NaCl ions, but not any more.

Regards
Kush



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Kushagra Singhal
Promovendus, Computational Chemistry
van 't Hoff Institute of Molecular Sciences
Science Park 904, room C2.119
1098 XH Amsterdam, The Netherlands
+31 205256965
Universiteit van Amsterdam
k.singhal at uva.nl