Thank you Justin for prompt reply.I have been used coulombtype = Cut-off
in my mdp file for Cyclohexane energy minimization but the results sound odd.I
used cyclohexane density (0.824 g/ml) for calculating number of CHX molecules
in a 10 nm3 (about 56 molecules). Then I used following
Dear All, I am interested in simulation of cyclohexane box based on Lemkul
tutorial. At first I built a box using following commandgmx insert-molecules
-ci chx.gro -nmol 500 -box 2.154434 2.154434 2.154434 -o chx_box.gro (I want a
box with 10 nm3 volume)after run several times and convergence
Dear All,I am intending to simulate the pure ethanol box. I considered density
of natural ethanol (789 kg / m3) and generate a box of pure ethanol using gmx
genconf. after ending MD production, with NPT ensemble and P = 1 bar and T =
298, I have encountered a strange behavior, The average
