Dear Gromacs users, I have do simulation of surfactant at oil/water interface for a long time. But I find it too difficult to get a reasonable interfacial tension. The key question is the pcoupltype.
My system: Box size: 3.0 * 3.0 * 13 > Molecule Number: decane 230, water 2041 > pcoupltype = semiisotropic Gromacs version: 4.5.5 1. When I set compressibility = 4.5e-5 4.5e-5. Surfactant number is 32 . The box will be shrink at x and y. At last simualion will end for a fatal error: One of the box vectors has become shorter than twice the cut-off length or box_yy-|box_zy| or box_zz has become smaller than the cut-off. For more information and tips for troubleshooting, please check the GROMACS. 2. When I add the number of surfactants to 40. compressibility = 4.5e-5 4.5e-5. The interfacial tension is -20bar/nm for two interfaces. It is not reasonable because it should be positive. 3. When I compressibility = 0 4.5e-5. Surfactant number is 32. The interfacial tension is 794bar/nm for two interfaces. My question is: What is the right way to simulate for this system? My work confused me too much. Very appreciate for you help. Hugh
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