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 53 has the most atoms in contact (9). Closest pairs in this frame: M1(MC3T).HN12 (index 4) — S4677(BUF).BUF (index 128) (3.08 Å) M1(MC3T).HN4 (index 1) — S4677(BUF).BUF (index 128) (3.92 Å) M1(MC3T).CN1 (index 2) — S4677(BUF).BUF (index 128) (4.09 Å) M1(MC3T).HN11 (index 3) — S4677(BUF).BUF (index 128) (4.30 Å) M1(MC3T).H11 (index 11) — S4677(BUF).BUF (index 128) (4.38 Å) etc. (8 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 53 has the most atoms in contact (9). Closest pairs in this frame: M1(MC3T).HN12 (index 4) — S4677(BUF).BUF (index 128) (3.08 Å) M1(MC3T).HN4 (index 1) — S4677(BUF).BUF (index 128) (3.92 Å) M1(MC3T).CN1 (index 2) — S4677(BUF).BUF (index 128) (4.09 Å) M1(MC3T).HN11 (index 3) — S4677(BUF).BUF (index 128) (4.30 Å) M1(MC3T).H11 (index 11) — S4677(BUF).BUF (index 128) (4.38 Å) etc. (8 pairs)

Force field

Water modelTIP3P

Box type