Dear all,
*I used following command to extend a NPT simulation*
gmx convert-tpr -s npt.tpr -extend 500 -o tpxout.tpr
gmx mdrun -deffnm tpxout -cpi npt_prev.cpt -v
*Now to do final MD simulation what command I should use?*
gmx grompp -f md.mdp -c npt.gro -t npt.cpt -p topol.top -n index.ndx -o
m
Dear all,
*I used following command to extend a NPT simulation*
1) gmx convert-tpr -s npt.tpr -extend 500 -o tpxout.tpr
gmx mdrun -deffnm tpxout -cpi npt.cpt -v
but the analysis " gmx energy -f *tpxout*.edr -o pressure.xvg " shows only
the extended part; How to append the extend par
On 5/30/17 8:50 PM, Adarsh V. K. wrote:
Dear all,
*I used following command to extend a NPT simulation*
gmx convert-tpr -s npt.tpr -extend 500 -o tpxout.tpr
gmx mdrun -deffnm tpxout -cpi npt_prev.cpt -v
*Now to do final MD simulation what command I should use?*
gmx grompp -f md.mdp -c npt.g
Hi
On Wed, May 31, 2017 at 2:50 AM Adarsh V. K.
wrote:
> Dear all,
>
> *I used following command to extend a NPT simulation*
>
> gmx convert-tpr -s npt.tpr -extend 500 -o tpxout.tpr
> gmx mdrun -deffnm tpxout -cpi npt_prev.cpt -v
>
If the npt run was long enough, you'll have both npt.cpt and np
Hi,
On Wed, Jun 21, 2017 at 3:24 AM Adarsh V. K.
wrote:
> Dear all,
>
> *I used following command to extend a NPT simulation*
>
> 1) gmx convert-tpr -s npt.tpr -extend 500 -o tpxout.tpr
> gmx mdrun -deffnm tpxout -cpi npt.cpt -v
>
> but the analysis " gmx energy -f *tpxout*.edr -o p
