subject:"\[gmx\-users\] QM\/MM simulations"

Re: [gmx-users] QM/MM simulations

2013-05-13 Thread Justin Lemkul

On 5/13/13 9:51 AM, DavidPO wrote: Dear GROMACS support! For my experiment I should use QM/MM methods. For this reason I should link mdrun program with ORCA. I'm working with 4.6 gromacs version and doing following: download ORCA on my computer; set the flags: BASENAME

[gmx-users] QM/MM simulations

2013-05-13 Thread DavidPO

Dear GROMACS support! For my experiment I should use QM/MM methods. For this reason I should link mdrun program with ORCA. I'm working with 4.6 gromacs version and doing following: download ORCA on my computer; set the flags: BASENAME=topol ORCA_PATH=/home/timofeev/