[gmx-users] About g_sdf in version 4.6.5.

[Henry Vider]

Darren, so generating SDF over several molecules is possible with the version you mentioned?

Sincerely,
Henry
________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Dallas Warren <dallas.warren at monash.edu>
Sent: Tuesday, July 16, 2019 12:30:19 AM
To: GROMACS users
Subject: Re: [gmx-users] About g_sdf in version 4.6.5.

Yes, it is still only summing over a single molecule since version 5 I
think, don't know exactly when the change occurred. Last version I have
used (and still use) for generating SDFs is 4.0.7

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a
nail.


On Tue, 16 Jul 2019 at 01:43, Henry Vider <henry.vider at ut.ee> wrote:

> Dear all,
>
> I have a system consisting of 10 solute molecules and two different
> solvents. When generating Radial Distribution Functions and selecting the
> solute molecule for reference, I get RDFs averaged over 10 solute
> molecules. However, when generating SDF .cube file, results cannot be
> properly visualized in VMD for some reason. This is not the issue when I
> have systems consisting of 1 solute molecule and generate .cube files for
> these systems.
>
> I read in mailing list archives that SDF function does not average over
> several reference particles after version 3.x something. Is this still true
> with even newer versions, and also in 4.6.5?
>
> Sincerely
> Henry
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