Dear amber users,
I am running a QM/MM molecular dynamics simulation and I get the following error message:
SANDER BOMB in subroutine QM_CHECK_PERIODIC<qm_mm.f>
QM region + cutoff larger than box
cannot continue, need larger box.
I understand why this is happening and to solve this behaviour I wish to create a larger water box around my protein rather than decrease the value of the cutoff.
I was thinking to strip all the water molecules and then create a new box and new parameters with tleap but then, if I understand correct, I would have to start all over (starting from 0 ps). So, is there any way such that, I would be able to have a bigger water box and use the restart file from the previous run in order to continue my simulation from where it has been stopped?
Thank you for any help,
Ruth
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jul 28 2016 - 08:00:03 PDT
