> On Nov 14, 2014, at 1:57 PM, Wong, Sook (NIH/NCATS) [V] <sook.wong.nih.gov> wrote:
>
> Hi all,
>
> I am trying to compute the entropy of ligand-receptor complex with normal mode calculations (Amber14). When trying to do so, I encountered the followings (See attached error log and csh command):
>
> /*/bin/MMPBSA_mods/make_trajs.py:631: UserWarning: Solvated topo
> logy 0 has IFBOX == 0
This is an unusual warning. How did you make your solvated topology file? Why does it not have a periodic box defined?
> Error: Could not determine trajectory _MMPBSA_complex.mdcrd.0 format.
> Error: Could not set up input trajectory '_MMPBSA_complex.mdcrd.0’.
What does _MMPBSA_complex.mdcrd.0 look like? cpptraj could not recognize it as a mdcrd file, which seems very strange to me.
Look at your temporary files and see if you can find something glaringly wrong with them.
This is a new error to me, and I don’t really know what could cause it.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Nov 14 2014 - 20:30:02 PST
