Hi Ambers,
I want to calculate mm-pbsa on a complex. I have done MD production runs
on the ligand, the receptor, and the complex, respectively. While I am
able to look at the receptor and the ligand trajectories, I cannot open
the complex mdcrd file in VMD ('unable to load molecule'), and also the
postprocessing with ptraj doesnt work. It gives me the error
PTRAJ: trajin md.prod.mdcrd
Checking coordinates: md.prod.mdcrd
Could not open file (md.prod.mdcrd) with mode (r)
WARNING in checkCoordinates(): Could not open file (md.prod.mdcrd)
WARNING in ptrajSetupIO(): trajin md.prod.mdcrd, cannot open file...
The complex-mdcrd from the heating process I can load alright.
Looking at the three mdcrd files does not reveal any significant
differences to me.
Does anybody have a suggestion what might be causing this problem?
Thanks in advance,
Carsten
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Received on Thu Jul 08 2004 - 18:53:00 PDT
