AMBER Archive (2008)

Subject: AMBER: problem when running energy minimization with polarizable potential

From: Yongmei Pan (amber20080905_at_gmail.com)
Date: Mon Sep 08 2008 - 10:32:30 CDT

Hi, all

I'm running energy minimization using polarizable potential, with force
field leaprc.ff02EP. My input file is:

# Control section
 &cntrl
 ntpr = 5,
 cut = 199.0,
 ntb = 0,
maxcyc = 100
 ncyc = 500,
 ntr = 0,
 ipol=1,
 imin = 1, ibelly=0
 &end
 &ewald
 &end

the error shown in the output file is:
"EXTRA_PTS: too many nghbrs!!"

I tried force field leaprc.ff02 before, with the same input file. The
minimization has no problem. Anyone knows the reason why for leaprc.ff02EP
it dosen't work? Thanks!

Yongmei Pan
Pharmaceutical Sciences, University of Kentucky

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