NAMD energy calculation

From: Ramin Ekhteiari (ramin_ekh_at_yahoo.com)
Date: Wed Jun 25 2014 - 11:45:33 CDT

Hi dears, I 'm trying to calculate the non-binding energies of hundreds of amino acid residues during MD simulation by using NAMD energy plugin. I preform this calculation one by one for each amino acid residue (e.g. resid 24 with resid 36), so it takes a lot times, Is there any  way for calculating these at one run and creating output of pair of residues interactions. Would be grateful for any advice. Cheers, Ramin

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:20:56 CST