[gmx-users] About implicit water simulations

Per Larsson per.larsson at sbc.su.se
Thu Sep 9 16:41:37 CEST 2010


This is not something that is planned for the immediate future, as useful as it might be. 

However, for small to medium sized systems one can get good performance by using the all-vs-all kernels. Then the problem of poor energy conservation disappears. 


Skickat från min iPhone

9 sep 2010 kl. 15:54 skrev Christian Mücksch <muecksch at rhrk.uni-kl.de>:

> Dear users,
> I got a question concerning simulations with implicit solvent. So far it is only possible to use this model when applying a cut-off for the long range electrostatic and vdW interactions which leads to bad energy conservation etc.
> Will there be an update allowing to use reaction-field for instance or user-defined potentials with implicit solvent models?
> Best regards,
> Christian Mücksch
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