On 1/15/14, 7:14 AM, rajat desikan wrote:
Hi All,
I was wondering about the long range electrostatics while calculating
single point energies. I did a cursory calculation for a protein in water
(PME) and found that the LR electrostatic terms were zero. I know that the
per-particle
Hi Justin,
I used the following commands:
mdrun_mpi -s md_6_50ns.tpr -rerun md_6_50ns.gro
gmxdump_mpi -e ener.edr ener_readme
And in the dump of the ener_readme file, I have the following terms:
Coul-SR:Protein-Protein -6.62324e+05
LJ-SR:Protein-Protein -5.64854e+04
Coul-14:Protein-Protein
On 1/15/14, 4:18 PM, rajat desikan wrote:
Hi Justin,
Thanks for the reply. So, must I use a separate .mdp file with infinite cutoffs
for both vdw and coulomb to get all the LR interactions correctly? Can you give
me specific pointers about the settings?
Infinite cutoffs, zero steps, don't
