Re: [AMBER] error

From: Jason Swails <>
Date: Wed, 23 Oct 2013 07:40:09 -0400

On Wed, Oct 23, 2013 at 6:11 AM, Rasha Alqus

> ________________________________
> Dear Amber users,
> Am trying to calculate the binding energy using When i ran the
> calculation for the first time i got an error saying (CalcError:
> /opt/gridware/apps/intel-12.0/amber12-intel-ib-compflags-axAVX/bin/mmpbsa_py_energy
> failed with prmtop! Exiting. All files have been retained.). I
> used then to produce the topology file for the dry complex,
> ligand and receptor, but when i ran the calculation i got the same error.

Please provide as much information as you can. For instance, this error
message could have occurred during GB calculations or (more likely) during
PB calculations. The debugging strategy strongly depends on when and where
this error occurred. Also, look in some of the calculation outputs to see
if there are any informative error messages (messages saying "There was an
error" are of limited help).

Also, what version of AmberTools are you using? AmberTools 12? 13? How
many updates have been applied?

Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Wed Oct 23 2013 - 05:00:03 PDT
Custom Search