Subhrangshu Supakar wrote:
Hi RAN,
Thanks for your advice.
Do I need any other software with gromacs 3.2 for running the ab initio MD ?
If yes what are they? Is there any help somewhere to set up the system?
Check out http://wiki.gromacs.org/index.php/QMMM, since GROMACS doesn't
do ab initio MD natively. Also, get rid of GROMACS 3.2 in favour of a
new one, unless you have old simulations with which you have a serious
need to maintain consistency.
Mark
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