On 3/1/14, 8:26 AM, sujithkakkat . wrote:
Hello Justin,
Thank you for the comments. While following the free energy calculation
in the tutorial, I found that the constrains are switched on , while going
from the minimization procedure to the NVT equilibration and the final
results were pret
Hello Justin,
Thank you for the comments. While following the free energy calculation
in the tutorial, I found that the constrains are switched on , while going
from the minimization procedure to the NVT equilibration and the final
results were pretty accurate. I guess that depends on the type o
On 3/1/14, 7:22 AM, sujith ks wrote:
Hello Justin,
I performed energy minimization , the way you performed for the free
energy calculation for the methane-water system in the tutorial. In the
first step steepest descent was used followed by l-bfgs. The emtol (force)
was set to 10 kj/mol/nm.
Hello Justin,
I performed energy minimization , the way you performed for the free
energy calculation for the methane-water system in the tutorial. In the
first step steepest descent was used followed by l-bfgs. The emtol (force)
was set to 10 kj/mol/nm.
The final results can be summerized as:
On 3/1/14, 1:14 AM, sujithkakkat . wrote:
Hello,
I am following justin lemkul's tutorials for the cyclohexane-water
biphasic system using Gromos96 forcefield.
Things went well till NVT equilibration where I had this "Blowing up" issue.
Shortening the time step alone did not help, and it
Hello,
I am following justin lemkul's tutorials for the cyclohexane-water
biphasic system using Gromos96 forcefield.
Things went well till NVT equilibration where I had this "Blowing up" issue.
Shortening the time step alone did not help, and it was difficult for me
to figure out what was hap
