AMBER Archive (2008)

Subject: AMBER: resp and 99999

From: Markus Kaukonen (
Date: Fri Sep 05 2008 - 01:13:10 CDT

Dear All,

I was playing around with the excellent tutorial
(Tutorial A1: Setting up an Advanced System (Including Charge Derivation) )

In the tutorial resp fitting is done with respect of a grid of
electrostatic potential of ~94000 points.
(the file "floBF_esp.dat", first line is 4294681, ==42 atoms, 94681
Is there any way one can run 'resp' (of the Amber10 package) using
more than 99999 gridpoints in the potential file?

Sorry, if this was in the archive already, it is difficult to search for.

Terveisin, Markus

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