MD-A00C7U

MC3 lipid CpHMD parametrization test (dV/dl coefficients, after Boltzmann reweighting)

Warnings

Cross-PBC contacts detected in 1/2001 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 28 has the most atoms in contact (7). Closest pairs in this frame: M1(MC3T).H21S (index 77) — S4677(BUF).BUF (index 128) (3.89 Å) M1(MC3T).H5 (index 23) — S4677(BUF).BUF (index 128) (3.97 Å) M1(MC3T).H21R (index 76) — S4677(BUF).BUF (index 128) (4.47 Å) M1(MC3T).C21 (index 75) — S4677(BUF).BUF (index 128) (4.62 Å) M1(MC3T).C5 (index 22) — S4677(BUF).BUF (index 128) (4.86 Å) etc. (6 pairs)

Force field

Water modelTIP3P

Box type

Warnings

Cross-PBC contacts detected in 1/2001 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 28 has the most atoms in contact (7). Closest pairs in this frame: M1(MC3T).H21S (index 77) — S4677(BUF).BUF (index 128) (3.89 Å) M1(MC3T).H5 (index 23) — S4677(BUF).BUF (index 128) (3.97 Å) M1(MC3T).H21R (index 76) — S4677(BUF).BUF (index 128) (4.47 Å) M1(MC3T).C21 (index 75) — S4677(BUF).BUF (index 128) (4.62 Å) M1(MC3T).C5 (index 22) — S4677(BUF).BUF (index 128) (4.86 Å) etc. (6 pairs)

Force field

Water modelTIP3P

Box type