Initial structure wrapped under PBC cannot be used.

Hori-Lab / TIS

TIS model code

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Initial structure wrapped under PBC cannot be used. #2

Closed naotohori closed 4 years ago

naotohori commented 4 years ago

When the initial structure (i_initial_state = 6 CG pdb) is given and it is a structure wrapped under the Periodic Boundary Condition, some energy terms such as local energy are incorrect.

This is because, in some energy terms, xyz_mp_rep is used instead of pxyz_mp_rep. It is assumed that xyz_mp_rep stores coordinates that are continuous in space.

naotohori commented 4 years ago

Call xyz_unwrap in simu_initial_xyz if the class is PRO, RNA, or LIG.