Hi Agnivo;
Yes, the idea of freezing the solvent or the protein in many times is
to sample the "non-equilibrium thermal process". It will remain in the
target temperature on average, over many fixed configurations obtained
by different NVT runs (equilibrium runs). But you may need to run this
many
Hi Agnivo,
Temperature gradient means non-equilibrium MD (NEMD)
See notes from Prof. Martini:
https://nanohub.org/resources/7582/download/Martini_L10_NonequilibruimMD.pdf
What observable would you like to measure? Lets say you want to
measure observable A.
One "procedure" I can think of:
1. Y
You may try to use special potential designed for amorphous silica:
A numerical investigation of the liquid–vapor coexistence curve of silica
Yves Guissani and Bertrand Guillot
J. Chem. Phys. 104, 7633 (1996)
On 22 April 2014 17:12, Kazem Sepehrinia wrote:
> Hi Dear All,
>
> Have any of you gu
Lindemann criterion might be easier. See For example,
* Materials science: Melting from within
Nature 413, 582-583 (11 October 2001) | doi:10.1038/35098169
Robert W. Cahn
On 14 January 2014 15:35, Golshan Hejazi wrote:
> Hello everyone!
>
> I would like to compute the melting point of a drug c
