MD-A00C7U

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

Warnings

Cross-PBC contacts detected in 4/2001 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 1557 has the most atoms in contact (15). Closest pairs in this frame: M1(MC3T).H18S (index 47) — S4677(BUF).BUF (index 128) (3.12 Å) M1(MC3T).H17R (index 43) — S4677(BUF).BUF (index 128) (3.33 Å) M1(MC3T).C18 (index 45) — S4677(BUF).BUF (index 128) (3.67 Å) M1(MC3T).C17 (index 42) — S4677(BUF).BUF (index 128) (3.93 Å) M1(MC3T).H19R (index 49) — S4677(BUF).BUF (index 128) (3.96 Å) etc. (14 pairs)

Force field

Water modelTIP3P

Box type

Warnings

Cross-PBC contacts detected in 4/2001 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 1557 has the most atoms in contact (15). Closest pairs in this frame: M1(MC3T).H18S (index 47) — S4677(BUF).BUF (index 128) (3.12 Å) M1(MC3T).H17R (index 43) — S4677(BUF).BUF (index 128) (3.33 Å) M1(MC3T).C18 (index 45) — S4677(BUF).BUF (index 128) (3.67 Å) M1(MC3T).C17 (index 42) — S4677(BUF).BUF (index 128) (3.93 Å) M1(MC3T).H19R (index 49) — S4677(BUF).BUF (index 128) (3.96 Å) etc. (14 pairs)

Force field

Water modelTIP3P

Box type