diff --git a/docs/input_file.md b/docs/input_file.md index 434849e8..bb6bc4ef 100644 --- a/docs/input_file.md +++ b/docs/input_file.md @@ -674,7 +674,7 @@ must be treated with quantum mechanics in the receptor or ligand to obtain meani the same used for `print_res` variable in `&decomp` namelist. !!! danger - No `qm_residues` default, this must be specified if `ifqnt` = 1. + No `qm_residues` default, this must be specified if `ifqnt` = 1 except when using user defined masks. !!! example "Selection schemes" @@ -720,26 +720,44 @@ the same used for `print_res` variable in `&decomp` namelist. === "Wrong notation" `qm_residues="A/5-6B,6D-7` Will end in error. -`exclude_backbone` (Default = 0) -: Exclude backbone atoms from residues selected to treat with QM. +`com_qmmask` (Default = '') +: Amber mask specifying the quantum atoms in the complex. If defined, residues selected with `qm_residues` variable are +ignored. When using user defined masks, `com_qmmask`, `rec_qmmask`, and `lig_qmmask` must be defined. - * 0: Consider backbone atoms in residues selected to treat with QM - * 1: Do not consider backbone atoms in residues selected to treat with QM - -`qmcharge_com` (Default = 0) -: The charge of the quantum section for the complex. + !!! danger + When using user defined masks, automatic assigment of `qmcharge_com` is overrided and default or user defined + `qmcharge_com` is used. - _Deprecated in v1.5.0: Now, `qmcharge_com` is assigned automatically based on the selection_ +`rec_qmmask` (Default = '') +: Amber mask specifying the quantum atoms in the receptor. When using user defined masks, `com_qmmask`, `rec_qmmask`, +and `lig_qmmask` must be defined. + + !!! danger + When using user defined masks, automatic assigment of `qmcharge_rec` is overrided and default or user defined + `qmcharge_rec` is used. -`qmcharge_lig` (Default = 0) -: The charge of the quantum section of the ligand. +`lig_qmmask` (Default = '') +: Amber mask specifying the quantum atoms in the receptor. When using user defined masks, `com_qmmask`, `rec_qmmask`, +and `lig_qmmask` must be defined. + + !!! danger + When using user defined masks, automatic assigment of `qmcharge_lig` is overrided and default or user defined + `qmcharge_lig` is used. - _Deprecated in v1.5.0: Now, `qmcharge_lig` is assigned automatically based on the selection_ +`qmcharge_com` (Default = 0) +: The charge of the quantum section for the complex. `qmcharge_com` is automatically assigned based on the selection +`qm_residues`. When using user defined masks, automatic assigment of `qmcharge_com` is overrided and default or user +defined `qmcharge_com` is used. `qmcharge_rec` (Default = 0) -: The charge of the quantum section for the receptor. +: The charge of the quantum section for the receptor. `qmcharge_rec` is automatically assigned based on the selection +`qm_residues`. When using user defined masks, automatic assigment of `qmcharge_rec` is overrided and default or user +defined `qmcharge_rec` is used. - _Deprecated in v1.5.0: Now, `qmcharge_rec` is assigned automatically based on the selection_ +`qmcharge_lig` (Default = 0) +: The charge of the quantum section for the ligand. `qmcharge_lig` is automatically assigned based on the selection +`qm_residues`. When using user defined masks, automatic assigment of `qmcharge_lig` is overrided and default or user +defined `qmcharge_lig` is used. `qmcut` (Default = 9999.0) : The cutoff for the qm/mm charge interactions.