GIBSS pertType

From: yu kaneko <>
Date: Thu 22 Mar 2001 21:58:28 +0900

yu kaneko wrote:

 I found that tleap also work on selecting pertubated atoms.
 Using flloing commands in tleap.
>set A pertub B
>set A pertName BB
>set A pertType BBB
>set A pertCharge BBBB
 So, I avoid the previous probrem.
 And Thank all of you for repliing me.
 But another probrem arises.
 As Mr. Kiyean Nam, how can I choose the pertType?
 I know that I must define the pertType in a new forcefield.
 Without a new forcefield, there was a error as same as
 Mr. Kiyean Nam said. I read the forcefield of the sample,
 but I do not understand how I should do. Is there no
 difference between real atom and dummy atom which
 are empty when ramda goes to 0?
 Dummy means only its charge is zero?
 But bond, angle etc. energy are still alive at final state.
 I got a trouble again.
 Thank you for reading.
 Yu Kaneko
 Docter course student
 Nagoya Uni. Japan
Received on Thu Mar 22 2001 - 04:58:28 PST
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