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combining PW and traditional martini CG water
- irewood
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10 years 8 months ago #1796
by irewood
combining PW and traditional martini CG water was created by irewood
Hi all
I'm trying to simulate a system combining both PW and martini CG water, but I'm facing some problems during minimisation step regarding epsilon (dielectric) value.
Could I combine or separate my system in order to use 2.5 epsilon for PW and 15 for CG water? If is possible, how the .mdp must be modified?
thanks in advance
Irene
I'm trying to simulate a system combining both PW and martini CG water, but I'm facing some problems during minimisation step regarding epsilon (dielectric) value.
Could I combine or separate my system in order to use 2.5 epsilon for PW and 15 for CG water? If is possible, how the .mdp must be modified?
thanks in advance
Irene
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- xavier
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10 years 8 months ago #1797
by xavier
Replied by xavier on topic combining PW and traditional martini CG water
There is no simple way to use separate epsilon in a single system.
You may want to try asking on the vmx user/developer lists. AdRes scheeme might help mixing electrostatics but I doubt it.
You may want to try asking on the vmx user/developer lists. AdRes scheeme might help mixing electrostatics but I doubt it.
irewood wrote: Hi all
I'm trying to simulate a system combining both PW and martini CG water, but I'm facing some problems during minimisation step regarding epsilon (dielectric) value.
Could I combine or separate my system in order to use 2.5 epsilon for PW and 15 for CG water? If is possible, how the .mdp must be modified?
thanks in advance
Irene
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