[AMBER] APR method in CHCl3

From: Maura Malinska <mmalinska.chem.uw.edu.pl>
Date: Wed, 18 Oct 2017 18:34:01 +0200

Dear all,

I am using APR (attach-pull-release) method to calculate thermodynamic
signatures of binding for some host-guest systems. Everything is working
perfectly and scripts are great.

I have also systems that are not soluble in water. I was wondering can I
use these scripts to simulate binding in chloroform. I have tried to
change them, but unsuccessfully, because it assumes that solvent is
water and you can change only water model.

Is it possible to change those scripts? Any help will be apprecieted.

Best regards,

Maura Malinska
Research Associate
Faculty of Chemistry
University of Warsaw
ul. Ludwika Pasteura 1, 02-093 Warsaw, Poland
tel. 22 55 26 356
AMBER mailing list
Received on Wed Oct 18 2017 - 10:00:03 PDT
Custom Search