Cassandra 1.2 > Restarting Simulations
- ryangmullen
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7 years 9 months ago #207
by ryangmullen
Eliseo fixed a few things in my implementation of gemc_particle_transfer yesterday; the new code is up now. He tested it out on methane and cyclohexane, and it appears to fix some subtle issues for me with CO2 absorption. Thanks for bringing this issue to our attention and for your patience as we figured it out.
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- piskuliche
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7 years 9 months ago #208
by piskuliche
Ryan -
Thanks for the update. This appears to be fixing the problem (I hope). I am going to let one of my systems run over the weekend and I will let you know one way or another.
On a side note - thanks for your work on this. Cassandra is the main program I use in my research right now so it is incredibly good to see how quickly and hard you worked on solving these problems with these problems.
Best,
Zeke
Thanks for the update. This appears to be fixing the problem (I hope). I am going to let one of my systems run over the weekend and I will let you know one way or another.
On a side note - thanks for your work on this. Cassandra is the main program I use in my research right now so it is incredibly good to see how quickly and hard you worked on solving these problems with these problems.
Best,
Zeke
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7 years 9 months ago #209
by ryangmullen
Thanks, Zeke.
Also, you might want to include some regrowth moves in your simulation for methanol. In the input file you uploaded, the methanol angles only change when a molecule is moved from one box to another. Without regrowth moves, the Me-O-H angle distribution in your sim will relax slowly. If you want to add regrowth moves, include this subsection in Move_Probabilities:
# Prob_Regrowth
[whatever prob you want. maybe half the prob of translation?]
1.0 0.0
where the 1.0 means "always regrow methanol molecules" and the 0.0 means "never regrow CO2 molecules" (since your CO2 is rigid).
Also, you might want to include some regrowth moves in your simulation for methanol. In the input file you uploaded, the methanol angles only change when a molecule is moved from one box to another. Without regrowth moves, the Me-O-H angle distribution in your sim will relax slowly. If you want to add regrowth moves, include this subsection in Move_Probabilities:
# Prob_Regrowth
[whatever prob you want. maybe half the prob of translation?]
1.0 0.0
where the 1.0 means "always regrow methanol molecules" and the 0.0 means "never regrow CO2 molecules" (since your CO2 is rigid).
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- piskuliche
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7 years 9 months ago #210
by piskuliche
Ryan -
Thanks for the message. I had Regrowth in originally - but I got a little excited and deleted them for methanol without thinking about it. Thanks for catching that.
On another note - 1.2 seems to be working with my simulations.
Thanks for all of your help!
Thanks for the message. I had Regrowth in originally - but I got a little excited and deleted them for methanol without thinking about it. Thanks for catching that.
On another note - 1.2 seems to be working with my simulations.
Thanks for all of your help!
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