Hello,
After running a long NPT MD simulation of a protein, I need to rerun the
simulation in the NVT ensemble and thus need to resolvate the protein. Is
there a simple way to resolvate a protein in tleap from a pdb of the last
frame without making a new prmtop file/loading the different forcefields
etc given that I have the old prmtop file? Basically, can I load a pdb,
solvate it, and save an inpcrd/rst file to use with the prmtop file I have
already? I was unsure if tleap has a command for that and couldn't find
anything in the manual about it (I'm using Amber14).
Best,
--
Taylor R Quinn
Graduate Student, Wiest Lab
University of Notre Dame
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Received on Thu Aug 11 2016 - 10:30:02 PDT
