[gmx-users] mdrun rerun no forces

[Mark Abraham]

Hi,

If you've set the .mdp option to write forces (nstfout) then gmx check will
show that your frames have forces.

Mark

On Tue, Jul 5, 2016 at 7:37 PM Sebastian <
sebastian.buchenberg at physik.uni-freiburg.de> wrote:

> Hi,
>
> I try to use the mdrun -rerun option to obtain the internal protein
> forces on each atom.
> First I used
>
> tpbconv  -s old.tpr -o new.tpr -f old.trr -n index.ndx -time -1
>
> to obtain the protein only .tpr file which I want to use for the rerun.
> In the next step I perform the rerun using:
>
> mdrun -s new.tpr -o new.trr -rerun old.xtc
>
> When I use now
>
> trjconv  -f new.trr -o new.gro -s new.tpr -force
>
> to check if there are any forces I find only 0.0000 forces.
>
> What I am doing wrong here?
>
> Best,
>
> Basti
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>