AMBER Archive (2005)

Subject: AMBER: charges difference of atom in xleap and prmtop

From: chaiann ng (andy810915_at_hotmail.com)
Date: Tue May 24 2005 - 23:02:33 CDT

Dear amber user:

I notice there are differences between

1. edit the unit in xleap (display names and charges)
O1 C2 H3 C4 H5
-0.3101 0.0561 0.0864 -0.0352 0.0429

2. prmtop that output from xleap using the same unit.

%FORMAT(20a4)
O1 C2 H3 C4 H5

%FLAG CHARGE
%FORMAT(5E16.8)
-5.65091745E+00 1.02318215E+00 1.57513561E+00 -6.42336075E-01
7.81007778E-01

The differences of prmtop is approximately ~18.2xxxx times greater than in
xleap.

Anyone know why? I am using gasteiner charge for antechamber.

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