AMBER Archive (2002)

Subject: RESP Crash

From: Mike Keller (roguekel_at_yahoo.com)
Date: Thu Feb 14 2002 - 09:24:51 CST

Hello,

I am somewhat new to RESP, and I'm trying to
charge-fit a model of zinc-bound guanine. I have my
G98 ESP output, and I successfully ran the esp.sh
script to get my .dat input file. I've also thrown
together the inputs for Resp ( see below ), without
constraints.
However, I'm consistently getting a "premature end to
potential file" message in my output file.

If anyone could suggest anything to me, I would be
eternally greatful.

Best,

Mike Keller (UVA)

input file:
-----
GZinc ESP Fit
 &cntrl

 iqopt=1
 inopt=0,
 ioutopt=0,
 nmol=1,
 ihfree=1

 &end
  1.0
 GZn 2+
    2 35
    6 0
    7 0
    6 0
    1 0
    7 0
    6 0
    6 0
    8 0
    7 0
    1 0
    6 0
    7 0
    1 0
    1 0
    7 0
    6 0
    1 0
    1 17
    1 17
   30 0
    8 0
    8 0
    8 0
    8 0
    8 0
    1 0
    1 0
    1 0
    1 0
    1 0
    1 0
    1 0
    1 0
    1 0
    1 0

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