AMBER: charges difference of atom in xleap and prmtop

From: chaiann ng <>
Date: Wed, 25 May 2005 12:02:33 +0800

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.

O1 C2 H3 C4 H5

-5.65091745E+00 1.02318215E+00 1.57513561E+00 -6.42336075E-01

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

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

Get an advanced look at the new version of MSN Messenger.

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Wed May 25 2005 - 05:53:00 PDT
Custom Search