[gmx-users] Simulation of pure water

G R golnaz.chem at gmail.com
Wed Jun 7 06:37:14 CEST 2017


Dear all,

I want to calculate the relaxation of pure water cell at room temperature
and at freezing point, monitoring its equilibration in volume and in
potential energy. I have 3 question: 1) Can I use packmol for my initial
configuration? if there is any other option,please tell me. 2) Can I use
easily pdb2gmx to generate the topology file? 3) Which Forcefield is better
for this calculation?

I'v already read some tutorial, but if you have any suggestion it woulb be
appreciated.

Thank you in advance
 GR


More information about the gromacs.org_gmx-users mailing list