Re: [gmx-users] QM calculation

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

Re: [gmx-users] QM calculation

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

Re: [gmx-users] QM calculation

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

Re: [gmx-users] QM calculation

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

[gmx-users] QM calculation

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 I’ve generated the initial coordinate and topology files inamber tools then convert it to gromacs format by using parmed