[AMBER] resp: errors in reading the electrostatic potential

From: Neelanjana Sengupta <senguptan.gmail.com>
Date: Sun, 21 Jun 2015 10:51:03 +0100

Dear Amber community,

One of the inputs required by the *resp* program are the electrostatic
potentials from Gaussian, as specified in the tutorial:
http://ambermd.org/tutorials/advanced/tutorial1/section1.htm

I am doing this using 2 conformations of a 98 atom organic molecule. After
individual geometry optimizations, I obtained the electrostatic potentials
and subsequently the *.esp* files for each conformation using the
*espgen *executable;
the files are in the same format as described in the (old) tutorial.

As in the tutorial, I simply concatenated the two esp files (into
cis2trns2.dat), and used them as:
resp -O -i rit.in -o rit.out -p rit.pch -t rit.chg -q rit.qin -e
cis2trns2.dat

Now, this reports a runtime error, but NOT due to the other files (namely
.in and .qin), as evident from the output, which I have attached here. At a
later stage, the output says:

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, ie.
*it fails to read all the points!*
This file is the same format as the one provided in the tutorial example,
and further, generated by *resp*.

Help is urgently requested here. I could send all the files if needed..

Thanks a lot,
Neela


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Received on Sun Jun 21 2015 - 03:00:02 PDT
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