Dear Users
I am following the Umbrella Sampling tutorial by Dr. Lemkul. I am using
GROMACS version 4.5.6.
In step 6 of the tutorial where the umbrella sampling simulations are done
for each of the extracted configurations based on COM distance sampling
from 0.5 - 5.0 nm along z axis , I have 27 s
On 11/3/14 7:37 PM, Agnivo Gosai wrote:
Dear Users
I am following the Umbrella Sampling tutorial by Dr. Lemkul. I am using
GROMACS version 4.5.6.
In step 6 of the tutorial where the umbrella sampling simulations are done
for each of the extracted configurations based on COM distance sampling
Dear Users
I read on the web and understood that the warning note can be avoided by
selecting integrator = md-vv instead of integrator = md. This will increase
computation time.
Also if I go ahead with Nose-Hoover thermostat and integrator = md it may
not cause any appreciable problem for my prote
