Dear All,
I was playing around with the excellent tutorial
http://amber.scripps.edu/tutorials/advanced/tutorial1/section1.htm
(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
gridpoints)
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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Received on Sun Sep 07 2008 - 06:07:41 PDT
