Dear Sidney,
> Can someone please tell me the best way to view the esout files generated by
> resp? Is there a program such as Chimera that can read these files? Thanks
> in advance.
In the "esout" file, you will find the coordinates of the MEP points,
the QM MEP & the MEP calculated with the RESP charge, and the
differences between these 2 MEPs.
What do you want to study ?
The MEP points, display a MEP ?
Look at the differences ?
I do not know if you can see directly this file in a program (I do not
think so) but you can write a script to reformat the information you
want to look at so that it is recognized by a program (such as VMD).
For instance, we wrote a small perl script to display the MEP points
like hydrogens (PDB format) around the real atoms of the molecule...
BTW, the R.E.D. program generates a single "esout" file (ONLY for the
last fitting stage). This can be obviously modified if you need it for
the the first fitting stage...
regards, Francois
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri May 14 2010 - 00:00:03 PDT
