[gmx-users] Confusion in passing check point file

[Venkat Reddy]

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
Chennai
INDIA-600036