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

K. Singhal k.singhal at uva.nl
Tue Jan 25 11:05:04 CET 2011


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.


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

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