Hi everybody,
It seems that my runs still are crashing. I even decided not to switch over
to Parinello-Rahman and continue doing the simulation with a Berendsen
barostat and it shuts off after a period of time. I am extremely puzzled as
to why this is happening especially since Berendsen is pretty
Hi,
I am using the Martini field for those who wanted to know.
My values for the mdp file for ref_p were inspired from this paper as it
says pressure was coupled anisotropically to 0 bar in all directions.
http://www.sciencedirect.com/science/article/pii/S0005273611002045
I think I will try to
Is there a reason you would like to keep it at 105K? Just curious which
forcefield are you using?
Also, for proper surface tension, there is an option called
pcoupltype = surface-tension.
I think you should check that out.
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On 6/11/13 1:25 PM, Neha wrote:
Hi everybody,
Thank you so much for taking the time to read this.
I thought ref_p would need to be 0.0 and 0.0 if I wanted zero surface
tension. How else could I get a tensionless membrane?
As far as I understand, surface tension is only applied when using "p
Exactly so. I think Gromacs issues a warning when you try to initialize
velocities with Parrinello-Rahman barostat. But if you performed your
equilibration at 105K using Berendsen barostat, I think it should be okay
and you should put gen-vel = no.
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Hi everybody,
Thank you so much for taking the time to read this.
I thought ref_p would need to be 0.0 and 0.0 if I wanted zero surface
tension. How else could I get a tensionless membrane?
As for the generating velocities, I completely forgot that would ruin the
equilibrium. Would you recommend
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