Re: [gmx-users] extended calculation pdb extracttion query

2017-09-21 Thread Justin Lemkul
On 9/20/17 8:39 AM, Deep kumar wrote: Hi All, I have run an extended simulation for 90ns like this: (my previous run was for 10ns) grompp -f new.mdp -c old.tpr -o new.tpr mdrun -s new.tpr -cpi old.cpt because, I had to make changes in the .mdp file. I have got new files from the new

[gmx-users] extended calculation pdb extracttion query

2017-09-20 Thread Deep kumar
Dear ALL, I have run an extended simulation for 90ns like this: (my previous run was for 10ns) grompp -f new.mdp -c old.tpr -o new.tpr mdrun -s new.tpr -cpi old.cpt because, I had to make changes in the .mdp file. I have got new files from the new extended run; new.tpr, new.xtc etc My

[gmx-users] extended calculation pdb extracttion query

2017-09-20 Thread Deep kumar
Hi All, I have run an extended simulation for 90ns like this: (my previous run was for 10ns) grompp -f new.mdp -c old.tpr -o new.tpr mdrun -s new.tpr -cpi old.cpt because, I had to make changes in the .mdp file. I have got new files from the new extended run; new.tpr, new.xtc etc My