AMBER Archive (2009)

Subject: [AMBER] How can I use the charge I calculated (using mol2 file) ?

From: (greense9_at_snu.ac.kr)
Date: Mon Mar 02 2009 - 07:27:39 CST


Hi, I read tutorial 4 about creating leap input files for simulating Sustiva

I wonder if I can manipulate mol2 file to change the charges of atoms in sustiva.
(sustiva is just an example)

I know the last column indicates charge. But what I want to do is not just run sustiva.mol2.

If sustiva is just part of my pdb file and I just want the charge that I calculated,

what could solve the problem??

In tutorial, it loads loadmol2.

What should I do if I have my own pdb file and sustive is just part of it?

YoonKyoung_at_Seoul National University, Seoul Korea



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