[AMBER] Deleting Box info from trajectory

From: Kshatresh Dutta Dubey <kshatresh.gmail.com>
Date: Sat, 14 Jun 2014 23:09:26 +0300

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.

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Received on Sat Jun 14 2014 - 13:30:02 PDT
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