[gmx-developers] problem on x updated in gromacs

1004753465 1004753465 at qq.com
Thu Mar 8 06:18:21 CET 2018

Hello everyone,

I have a problem on how mdrun works. In update.cpp in gromacs/mdlib,
we have the following line in function "updateMDLeapfrogGeneral" :

v[n][d]       = vNew;
xprime[n][d]  = x[n][d] + vNew*dt;

here we update xprime. but I could not find where x[n][d] is updated before the next loop.

Thank you for your help!

Shanghai Jiao Tong University
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