Dear Users,
I have a simulated a protein ligand complex using PBC, but for the
purpose of QM/MM calculations I want to remove the box info from the
trajectory 'without striping water'. I know that using cpptraj/ptraj we can
modify the box info but I fear that it will demand new prmtop file without
box info for any further analysis of no-box trajectories. If I am
generating a new prmtop file without box info, I guess it will not match
no. of atoms ( since I am not striping water). I will be grateful if
someone suggests me any idea to remove PBC info without re-running new
simulations, for QM/MM calculations.
Regards
Kshatresh
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Received on Sat Jun 14 2014 - 13:30:02 PDT
