normal combining PW and traditional martini CG water

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5 years 10 months ago #1796 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

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5 years 10 months ago #1797 by xavier
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.

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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