[gmx-users] RE: tutorials for Coarse-Grained MD Simulation
jalemkul at vt.edu
Tue Aug 7 12:55:50 CEST 2012
On 8/7/12 6:51 AM, J Peterson wrote:
> Thank you so much for clearing my doubt.
> I have another doubt that how can I use g_fg2cg program in reverse
> transformation (RT) while this program is not an internal GROMACS program.
> The RT tutorial in MARTINI website says that one has to compile and source
> the files from rev_trans.tar.gz.
> How do I do this step.?
Follow whatever instructions they provide for the installation. It's probably
just a modified version of Gromacs with an additional tool, so the installation
would be like any you would do for a normal Gromacs distribution. Make sure to
set a proper installation path to avoid overwriting your existing Gromacs
> These files are also tested with Gormacs 3.3.1 version, how do they work
> with recent versions of GROMACS?
They don't. People have discussed this problem previously. In theory, you
could probably re-create whatever necessary input files (.top, .tpr, etc) under
version 3.3.1 and process any trajectories created with more modern versions.
Version 3.3.1 is ancient and there have been hundreds of bug fixes and feature
enhancements since it came out.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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