From: Thakur, Abhishek <axt651.miami.edu>
Date: Thu, 9 Mar 2017 15:53:35 +0000
Hi
Why don't you try something like this
restraint_wt=1.0,
restraintmask=":1,4",
________________________________
From: Gideon Femi Tolufashe <gideonfemitolufashe.yahoo.co.uk>
Sent: Wednesday, March 8, 2017 9:13:53 PM
To: amber.ambermd.org
Subject: [AMBER] Distance constraint
Please i need your assistance, my ligand is moving away from the docked pose during the simulation run, so i want to constraint the distance between the one of the active sites and one of the carbon atom of the ligand where possible interaction could occur. I have tried the suggestions on amber list but could not get it.
I'm getting this error ''ERROR can't open map file /apps/chpc/chem/amber/12/dat/map.DG-AMBER for reading''
This is my command ; makeDIST_RST -upb 7col.dist -pdb structure.aatm.pdb -rst RST.dist
1. I want to ask how to prepare the 7col.dist2. And how to make the map file
