We try to perform the molecular dynamics simulations of charged lipid bilayers according to the Ref (J. Chem. Phys. 137, 104905, 2012). From the simulation methods of the above mentioned Ref, the initial configurations was equilibrated to a zero-lateral-tension state using the NPT ensemble. I want to know how to set the fix NPT parameters to satisfy the conditions. The following syntax I used to perform the simulations:
Fix 1 all npt temp 0.7 0.7 100.0 aniso 0.0 0.0 1000.0
During the run, the volume of the lipid increase constantly, and the lipid molecules can not self-assemble to the bilayers. What is the correct set to obtain the zero-lateral-tension state?
Qing-Hai Hao ([email protected]…5147…)