Thanks, Bill. It worked. :)
________________________________
From: Warden, Andrew (CES, Black Mountain)
Sent: Thursday, 19 June 2014 7:53 AM
To: 'amber.ambermd.org'
Subject: MMPBSA - calculating energy decomposition by residue in a trajectory without a ligand
Hi,
I am running into problems with the apparent requirement for a ligand.prmtop, complex.prmtop, solvated.prmtop in MMPBSA.py when I just want to calculate the energy contribution per residue over an MD trajectory. Is there some way around this? For reference, I want to simply run:
Input file
&general
startframe=1000, endframe=2000, interval=50,
verbose=2, keep_files=0,
/
&gb
igb=5, saltcon=0.1,
/
&decomp
idecomp=1, print_res='1-1456',
/
Many thanks for your help.
Andrew
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Received on Mon Jun 23 2014 - 14:30:02 PDT
