AMBER Archive (2009)
Subject: [AMBER] How can I use the charge I calculated (using mol2 file) ?
From: ÀÌÀ±°æ (greense9_at_snu.ac.kr)
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.
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