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Messages - merdan

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Visualization / create movie
« on: April 24, 2020, 06:49:47 PM »
Hi, i use iRASPA on windows 10 but i can't create movie from movies.pdb output of RASPA. What shoul i do?


General / MIL-53(Cr) flexible MOF MD problem
« on: April 20, 2020, 01:32:50 PM »
Hi everyone, I have a problem with MD simulation of water diffusion in MIL-53(Cr) flexible MOF. I want to reproduce some simulation results that i read in the some article.  In the article, it is mentioned that diffusion of 5 water molecule (Tip4p2005 model) per unit cell of MIL-53(Cr) flexible MOF will decrease volume of MOF from 1480 A^3 to around 1050 A^3. Simulation conditions are given in the article as follows,

simulation type MD
ensemble NPT
temperature 300K
timestep 0.001
total time 2ns

I used forcefield mixing rules and forcefield definition files which i found in the raspa examples files for MIL-53Cr MOF. But after simulation finished, there is no observable reduction in volume, it changed very little around initial volume 1480 A^3. I don't know what is the problem, i will share my input files. Can you give some idea? thanks.

link for files :

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