[gmx-users] New force fields
Ram'on Garc'ia Fern'andez
ramon at jl1.quim.ucm.es
Fri May 3 17:10:37 CEST 2002
On Fri, May 03, 2002 at 04:18:06PM +0200, David van der Spoel wrote:
> On Fri, 3 May 2002, Ram'on Garc'ia Fern'andez wrote:
> It's two parameters in the mdp file. Set sc_alpha to e.g. 1.5
> ; Free energy control stuff =
> sc-alpha = 0
> sc-sigma = 0.3
> then you blow up the box by a factor of say 1.5, minimize, and do softcore
> MD with pressure coupling.
I have just searched the source code, and sc_* are used only for free energy
calculations. Do I have to enable free energy calculations to have soft core LJ?
On the other hand, I do not understand what do sc_alpha and sc_sigma mean.
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