[gmx-users] g_mindist

[Erik Marklund]

DearJames,

I recommend g_hbond -contact. You will need to sort out which contacts correspond to which residues afterwards, which is a bit tedious buut doable with the help of the -hbn and -hbm output.

Kind regards,
Erik


Erik Marklund, PhD
Postdoctoral Research Fellow, Fulford JRF

Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Parks Road
Oxford
OX1 3QZ

On 17 Dec 2014, at 17:22, James Lord <jjamesgreen110 at gmail.com<mailto:jjamesgreen110 at gmail.com>> wrote:

Dear users,
I have MD of protein adsorption at an oil phase and am trying to calculate
the number of residues that contact the oil at each point in time? I have
tried
g_mindist -f mol.xtc -s md.tpr -on  numcont.xvg
also with -group option but none of them gave what I am looking for. any
comments??
Cheers
James
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