AMBER Archive (2000)

Subject: xleap

From: Marcela Madrid (mmadrid_at_psc.edu)
Date: Mon Oct 02 2000 - 11:10:45 CDT

I have two questions:

I have edited my pdb file and created a new residue, which I called R.
I am trying to say

R = copy ADE
or
R = copy A

but both give me the following error message:
copy: Argument #1 is type String must be of type: [unit molecule residue
atom list number parameter set]
usage: <newvariable> = copy <variable>

My second question is, I want to change the charge of an atom by
1 e, should I just add 1 to the charge using xleap, or do the charges
get scale by a factor?

thanks again for your answers, Marcela