[gmx-users] Confusion in passing check point file

Venkat Reddy venkat4bt at gmail.com
Thu Oct 11 05:53:30 CEST 2012

Dear all,
I am doing a protein-ligand simulation and following Justin's tutorials. I
have confusion in passing check point file to the next step in position
restrain simulation (during NPT). I am slowly releasing the restraints
during NPT simulation, *viz., 1000....100.....10....1....noPR*. So, during
NPT-PR, is it required to pass the check-point file generated in the
previous step to the next step (1000....100....10...1....noPR)? or is it
fine if I use directly the check point file generated during NPT-no PR step
to final MD step?

Thanks and regards

Venkat Reddy Chirasani
PhD student
Laboratory of Computational Biophysics
Department of Biotechnology
IIT Madras

More information about the gromacs.org_gmx-users mailing list