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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Received on Wed May 25 2005 - 05:53:00 PDT
