[gmx-developers] problem on x updated in gromacs

[Mark Abraham]

Hi,

That stuff is a mess, but probably in update_constraints() you'll see the
xprime copied to x, after any constraints have acted.

Mark

On Thu, Mar 8, 2018 at 6:18 AM 1004753465 <1004753465 at qq.com> wrote:

> 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!
>
> Regards,
> Helena
> Shanghai Jiao Tong University
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