On Thu, 2014-05-08 at 17:08 +0000, Aronica, Pietro wrote:
> No. There is one original trajectory file which I am analysing which
> is the solvated complex. The prmtop files are the solvated prmtop, the
> complex, the ligand, the receptor, the mutated ligand and the complex
> with the mutated ligand. Only the first one is able to visualise the
> trajectory properly (for obvious reasons) and the others cannot be
> used to look at it.
> In case it's needed, the MMPBSA command is like this:
What Bill was referring to were the _MMPBSA_mutant_complex.mdcrd.*
files. You can visualize those trajectories with the relevant mutant
complex and mutant ligand topology files. Do you see anything strange
there?
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu May 08 2014 - 10:30:05 PDT
