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
kaneko_at_aqua.chem.nagoya-u.ac.jp
Docter course student
Nagoya Uni. Japan
Received on Thu Mar 22 2001 - 04:58:28 PST
