ys.kth.se
on behalf of Mark Abraham
Sent: 04 April 2018 08:35:03
To: gmx-us...@gromacs.org
Cc: gromacs.org_gmx-users@maillist.sys.kth.se
Subject: Re: [gmx-users] Regarding calculation of Spatial Distribution Function
Hi,
You're asking for a rotational fit, but you can't do that to
Hi,
You're asking for a rotational fit, but you can't do that to a single atom.
Fit e.g. to the protein, and then compute the SDF around the atom of
interest.
Mark
On Wed, Apr 4, 2018 at 6:08 AM Dilip H N wrote:
> I want to calculate water SDF around C-alpha of glycine molecule. So here i
> ha
I want to calculate water SDF around C-alpha of glycine molecule. So here i
have followed the commands..
Step 2:- gmx trjconv -s nptmd.tpr -f nptmd.xtc -o abc.tng -boxcenter tric
-ur compact -pbc none
and it asks me
Select group for output
Group 0 ( System) has 1543 elements
Group 1 ( Prot
