[gmx-users] forcefield and setting

2013-09-19 Thread fatemeh ramezani
 Dear Justin I used gromacs OPLSAA forcefield for simulation of protein and TIP3P model for water. em.mdp file: title   =  n.pdb cpp =  /lib/cpp define  =  -DFLEXIBLE constraints =  none integrator  =  steep nsteps  =  4 co

Re: [gmx-users] forcefield and setting

2013-09-19 Thread Justin Lemkul
On 9/19/13 11:59 AM, fatemeh ramezani wrote: Dear Justin I used gromacs OPLSAA forcefield for simulation of protein and TIP3P model for water. em.mdp file: title = n.pdb cpp = /lib/cpp define = -DFLEXIBLE constraints = none integrator