mkolin at iimcb.gov.pl
Tue Apr 5 16:06:01 CEST 2005
Thank you for your comments. I'm using center of mass motion removal for each lipid (PE PS PC) and for solvent. I guess it should remove VCM of these groups, is there anything else I could do?
>> ; Groups for center of mass motion removal>> comm-grps = PC PE PS SOL Na>> ; Mode for center of mass motion removal>> comm-mode = Linear>> ; Center of mass control>> nstcomm = 1
How can I couple the membrane and the solvent separately?
> ; Berendsen temperature coupling is on in two groups> Tcoupl = berendsen> tc-grps = PC PE PS SOL Na> tau_t = 0.1 0.1 0.1 0.1 0.1> ref_t = 310 310 310 310 310> ; Energy monitoring> energygrps = PC PE PS SOL Na> ; Isotropic pressure coupling is now on> Pcoupl = berendsen> Pcoupltype = semiisotropic> tau_p = 20 20> compressibility = 4.5e-5 4.5e-5> ref_p = 1.0 1.0 Thank you for help!
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