Hi,
I am using gromacs-2019.4. I have been running simulations box that contains a
peptide embedded in a DOPC bilayer membrane, using all atom simulations. I have
been running for weeks in a TACC computer that has 4 gpu in a single node, so I
usually run 4 trajectories in a single node using
Hi,
I am testing a new computer system with single nodes containing four GPU’s, for
a membrane containing a peptide with numerous restraints. I have read in the
gmx_users list that for this kind of systems maybe the more efficient use of a
node is to run several simulations on it so I have
Hi Roland and others gmx-users,
I am also getting a similar compilation error regarding pullutil.cpp:
icpc: error #10106: Fatal error in
/opt/intel/compilers_and_libraries_2019.5.281/linux/bin/intel64/mcpcom,
terminated by floating point exception
compilation aborted for
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
on behalf of Cardenas,
Alfredo E
Sent: Thursday, February 28, 2019 10:50 AM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] can dynamic selection be used with gmx rdf?
Hi Mark,
Thanks for your reply. I have tried the following run:
gmx
sed with gmx rdf?
Hi,
One way to check that is to consult the online documentation...
http://manual.gromacs.org/documentation/current/onlinehelp/gmx-rdf.html shows
options taking dynamic selections!
Mark
On Wed, 27 Feb 2019 at 15:08 Cardenas, Alfredo E
wrote:
> Hello all,
> I would like to
Hello all,
I would like to calculate the rdf between a set of oxygen atoms in a lipid
bilayer to water. But I would like to include in this calculation only a subset
of these oxygen atoms that come closer (< 0.3 nm) to Ca ions. I wonder if such
a dynamic selection is possible combined with the
