You will need to strip all the water molecules out of the trajectories
using cpptraj prior to running MMPBSA.py since they all have different
numbers of water molecules, and then use the dry prmtop and just don't
provide a solvated prmtop. You don't have to merge them all into one
trajectory using cpptraj prior to running MMPBSA.py. You can just use a
wild card or just list them all after the -y flag in the MMPBSA.py command.
I hope that helps.
-Bill
On Tue, Mar 3, 2015 at 6:58 AM, James Starlight <jmsstarlight.gmail.com>
wrote:
> Dear Amber users!
>
> I'm going to perform per-residue decomposition analysis for several
> protein-ligand systems having 3 independent trajectories for each
> system. I wounded to know
> 1) is it possible to include several trajectories tax the standard
> input to MMPBSA.py or alternatively I should to merge all trajectories
> for the same system together using cpptraj?
> 2) what I should do if some of the trajectories for the same system
> are consisted of different number of atoms (and its parm7 files also
> differs)-> because each time each system has been solvated de novo->
> so the number of solvent molecules in identical protein-ligand systems
> are differs. In these regards Is it possible to i) strip all solvent
> using cpptraj from each trajectory and ii) to join all of them
> together ( consisted of only protein-ligand atoms) iii) to provide
> stripped parm7 file for the MMPBSA.py as well as the stripped
> trajectory.
>
> I would be very thankful for any other solutions,
>
> James
>
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>
--
Bill Miller III
Post-doc
University of Richmond
417-549-0952
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Received on Tue Mar 03 2015 - 07:30:03 PST
