Re: [AMBER] MMPBSA for single re-minimised coordinate

From: Jason Swails <>
Date: Mon, 23 Dec 2013 08:50:47 -0500

> On Dec 23, 2013, at 7:23 AM, sunita gupta <> wrote:
> Hello,
> Instead of trajectory I have a single re-minimised .crd file and I need to
> take it further for energy calculation using 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 It will accept almost any format of input trajectories (including an amber inpcrd or restart file).

You can also use to create compatible ligand and receptor topology files.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Mon Dec 23 2013 - 06:00:05 PST
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