[gmx-users] How fshift array works?

David van der Spoel spoel at xray.bmc.uu.se
Tue Oct 28 17:52:02 CET 2014

On 2014-10-28 16:41, jia jia wrote:
> Dear Gromacs users:
> Has anyone got idea how "fshift" array in src/gmxlib/bondfree.c works? I'm
> modifing this part to add some new function but could not figure out what's
> the function of it.
> For exemple, in a common bond potential for atom i and j, it normally end
> like
> fshift[ki][m]  += fij;
> fshift[CENTRAL][m]  -= fij;
> I could not find information about this narray in manual and wonder has any
> one have some idea about it.
> Thank you very much!
> Yours
> Guang
It's in the manual. Look for calculation of virial.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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