[gmx-users] How fshift array works?
jzg579 at gmail.com
Wed Oct 29 18:40:17 CET 2014
Thank you very much!
I've read the virial part in manual. I once thought I can put a new bond
function without changing fshit, now it seems I could not do it as I may
got periodicity problem for the new function.... : (
2014-10-28 11:52 GMT-05:00 David van der Spoel <spoel at xray.bmc.uu.se>:
> 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
>> the function of it.
>> For exemple, in a common bond potential for atom i and j, it normally end
>> fshift[ki][m] += fij;
>> fshift[CENTRAL][m] -= fij;
>> I could not find information about this narray in manual and wonder has
>> one have some idea about it.
>> Thank you very much!
>> 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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