Dear friends, MARTINI FF shows aggregation of lipids in ethanol which is not realistic, so I am trying to develop CG-force filed for a system of DPPC in Ethanol solvent (all-atom simulation as a reference carried out with CHARMM36 at P=1bar, T=330K). DPPC is mapped to a CG similar to MARTINI and it has 12 beads which are 4 types. Ethanol is mapped to a single sphere. So, I am trying to optimize FF for all combination between lipid beads and also between lipid ad ethanol. The all-atom simulation contained 5000 ethanol and 50 DPPC and all RDF saturated to 1. The IBI does not converge and CG simulation crashes in a few steps and the new RDFs deviate from the target ones. Also, the pressure is very high in CG simulation in the IBI method. I tried a simpler simulation which contained a single DPPC in a box of ethanol and it worked and I could gain the non-bonded potentials between Ethanol and DPPC beads and both target and calculated RDF nicely match, but pressure is very high (10^6 bar) in the CG simulation box even after I used the pressure correction method (simple). What is the solution to acquire non-bonded potential between DPPC particles? How reduce pressure and make it compatible with atomistic one?
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