VMD-L Mailing List
From: Sourav Ray (souravrayiitkgp_at_gmail.com)
Date: Mon Dec 14 2015 - 18:22:50 CST
A small clarification, it works fine as long as I try to apply 1 at
N-terminus and -1 at C-terminus, the fix_martini_psf accepts other values,
but won't assign those charges to the fixed molecule.
On Tue, Dec 15, 2015 at 5:21 AM, Sourav Ray <souravrayiitkgp_at_gmail.com>
> I tried to coarse-grain a set of four peptide molecules using the default
> martini RBCG package provided at VMD web page. Everything goes fine till I
> try applying a charge to C-terminus of the peptides using
> fix_martini_psf.tcl. Although there is no issue assigning charges to the
> N-terminus. Please let me know if anyone has a solution.
> fix martini psf 0 martini-protein.top 01-CG-lipoprotein autopsf.psf
> 01-CG-lipoprotein autopsf.pdb CG-fix_martini_psf 1 ../05-scripts 1 -1