[gmx-users] Energy Minimisation

David spoel at xray.bmc.uu.se
Wed Jul 13 21:40:15 CEST 2005

On Wed, 2005-07-13 at 19:53 +0100, Joanne Hanna wrote:
> Hello
> Just a quick question. I have done em (stepp and cg) prior to my md run, but in the em i have not used temperature or pressure coupling. Could someone please tell me if this is a mistake or if the effects will be negliable as the md run will reticfy this. I'm just wanting to put my mind at rest!
you can't anyway, these algorithms only apply to MD, check chapter 3.
> Thanks
> Jo
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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