Thank you very much Justin for your helpful answer.
On Thursday, March 31, 2016 3:40 PM, Justin Lemkul wrote:
On 3/31/16 12:19 AM, mohammad r wrote:
> Thank you Justin, I want to do QM calculationbefore running equilibration
> then run the MD simulation by GROMACS. Do
On 3/31/16 12:19 AM, mohammad r wrote:
Thank you Justin, I want to do QM calculationbefore running equilibration
then run the MD simulation by GROMACS. Do you knowwhich software is
appropriate and compatible with GROMACS that after QM calculation I can run
the rest of simulation?
Again, for
Thank you Justin, I want to do QM calculationbefore running equilibration then
run the MD simulation by GROMACS. Do you knowwhich software is appropriate and
compatible with GROMACS that after QM calculation I can run the rest of
simulation?
Best, Mohammad.
On Thursday, March 31, 2016 3:43
On 3/30/16 2:17 AM, mohammad r wrote:
Hi gromacs users,
I want to do QMcalculation to my system. Can the PRODRG sitedo it (according
to gromacs tutorial)? Or I should do it by using gromacsitself? By the way
QM calculations are not reliant on MM topologies, like those from PRODRG (which