If you dont know what to do that, please ask someone around who has experience in building programs from source files. As it requires access to you machine to help.
Dear Dmitry,
I successfully run TD-DFT calculation with gmx_cp2k interface. I got spec.xvg. Also, I would like to have HOMO-LUMO (ground and excited) state electron density image from TD-DFT.
Previously, you have suggested me for using the below keyword for homo-lumo in the section to &FORCE_EVAL / &DFT:-
Hello sir
I’m following the tutorial link which you shared,
Go to nma directory:
cd nma
this is the first step of it, I wrote cd nma but error showed that there is no nma directory. I cretaed a directory by naming it as nma and then i moved on to the second step “gmx pdb2gmx -f nma.pdb” if i write this code I should get the forcefild and water model to choose but i’m not getting it…
can you please help me out …
@Pallavi,
Kindly learn first how to use Linux os. Then try to install and run gromacs properly. Gromacs-CP2k QMMM simulation is a very advanced stage. So please 1st learn the basics.
I am happy to inform you that I successfully run gromacs_CP2k QM/MM in my institute’s supercomputer.
Now, I am facing some doubts about setting up QM/MM files.
First, I have minimized and equilibrated (MM-NVT, MM-NPT) my QM/MM system (DNA-Ligand in water) then I have performed QM-MM-EM, QM-MM-NVT as per your tutorial. Is QM-MM-NPT not needed before the final QM/MM production run?
Also, it will be very helpful if you could provide me with the necessary mdp files to set up QM/MM simulation.