Re: [AMBER] resp: errors in reading the electrostatic potential

From: David A Case <>
Date: Sun, 21 Jun 2015 11:40:54 -0400

On Sun, Jun 21, 2015, Neelanjana Sengupta wrote:
> Reading esp"s for molecule 1
> total number of atoms = 98
> total number of esp points = 16701
> However, the first line of the .esp file is 98167016, ie. there are 167016
> esp points,

Look at the resp.F file in $AMBERHOME/AmberTools/src/etc. At line 840,
it reads the number of atoms and number of points in 2i5 format. I'm not sure
what is supposed to happen when you have more than 10,000 esp points, but
you could try to modify the code to match your input file, recompile, and see
what happens.

The resp program is *very* old, and seems to have almost no error checking.
Maybe others on the list have experience with large numbers of points.


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Received on Sun Jun 21 2015 - 09:00:02 PDT
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