MD-A00C7U

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

Warnings

Cross-PBC contacts detected in 3/2001 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 94 has the most atoms in contact (10). Closest pairs in this frame: M1(MC3T).H83R (index 58) — S4677(BUF).BUF (index 128) (3.21 Å) M1(MC3T).C83 (index 57) — S4677(BUF).BUF (index 128) (3.52 Å) M1(MC3T).H84R (index 60) — S4677(BUF).BUF (index 128) (3.83 Å) M1(MC3T).C82 (index 55) — S4677(BUF).BUF (index 128) (3.90 Å) M1(MC3T).H82R (index 56) — S4677(BUF).BUF (index 128) (3.94 Å) etc. (9 pairs)

Force field

Water modelTIP3P

Box type

Warnings

Cross-PBC contacts detected in 3/2001 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 94 has the most atoms in contact (10). Closest pairs in this frame: M1(MC3T).H83R (index 58) — S4677(BUF).BUF (index 128) (3.21 Å) M1(MC3T).C83 (index 57) — S4677(BUF).BUF (index 128) (3.52 Å) M1(MC3T).H84R (index 60) — S4677(BUF).BUF (index 128) (3.83 Å) M1(MC3T).C82 (index 55) — S4677(BUF).BUF (index 128) (3.90 Å) M1(MC3T).H82R (index 56) — S4677(BUF).BUF (index 128) (3.94 Å) etc. (9 pairs)

Force field

Water modelTIP3P

Box type