> On Dec 23, 2013, at 7:23 AM, sunita gupta <sunita.bio.gmail.com> wrote:
>
> Hello,
>
> Instead of trajectory I have a single re-minimised .crd file and I need to
> take it further for energy calculation using mm_pbsa.pl implemented in
> Amber12,
> I am not able to get the coordinated for this re -minimized receptor and
> ligand, I have only of complex. Hence I am facing trouble to put in PREFIX
> parameter
I suggest trying MMPBSA.py. It will accept almost any format of input trajectories (including an amber inpcrd or restart file).
You can also use ante-MMPBSA.py to create compatible ligand and receptor topology files.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Dec 23 2013 - 06:00:05 PST
