Re: [gmx-users] Regarding conversion of .trr file to readable file

Hi, You can use : *trjconv* -f yourtraj.trr -o output.gro -s input.tpr Regards, Bappa Ghosh IISER Pune, India On Thu, May 4, 2017 at 1:26 PM, Dilip H N <cy16f01.di...@nitk.edu.in> wrote: > Hello, > How can i convert a .trr/xtc file into a readable file format ..?? > How can it be

[gmx-users] Adding external field to selected atoms

n system ( may be from the index.ndx file ) which can be included here ? Thank you in advance. Best regards, Bappa Ghosh -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.

[gmx-users] Continuing simulation with velocities and positions of equilibrated run and after modifying .mdp

dim= N N Y pull_k1 = 5 (B) Is there a way to check that I am starting from the same velocities and positions of the last equilibration frame ? I am using GROMACS-4.5.5 (single precision). Thank you in advance. Best regards, Bappa Ghosh -- Gromacs Users mailing list * Please search t

[gmx-users] Problem in extending simulation with state.cpt while changing number of cores

during extension. Any comments/suggestions on this observation will be beneficial to me. Thanks in advance. Bappa Ghosh Project Student .. C/O -Dr Sudip Roy Scientist, CSIR-National Chemical Laboratory, Pune-411008,India -- Gromacs Users mailing list * Please

Re: [gmx-users] Problem in extending simulation with state.cpt while changing number of cores

has no option but to re-start from the only frame it knows about - the one from which you originally started. Mark On Mon, Mar 10, 2014 at 5:23 PM, Bappa Ghosh ab54...@gmail.com wrote: Hello all, I was simulating a mixture of water and carbon-di-oxide for 20ns in one node with 32