This module handles the reading of a parameter file in .prm format and the asignament of parameters based on atom type and connectivity.
public :: assign_vdw, assign_pol, assign_mpoles, assign_bond, & assign_angle, assign_urey, assign_strbnd, assign_opb, & assign_pitors, assign_torsion, assign_tortors, & assign_angtor, assign_strtor, terminate_prm
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
character(len=*) | :: | kw |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
character(len=*) | :: | kw |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
character(len=*) | :: | kw |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
name of the input PRM file |
This function is intended to check if the ff described by prm_type is AMOEBA (or amoeba-like) or AMBER or FF of another kind. A FF is considered to be AMOEBA if: it contains multipole keywords (and no charge keywords) and polarization MUTUAL. A FF is considered do be AMBER if contains charge keyword and no multipole keyword.
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
Char buffer containing the prm file loaded in RAM |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_topology_type), | intent(inout) | :: | top |
Topology object |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
If there are no bonds in the system just return, there is nothing to do.
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds |
Bonded potential data structure |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) | |||
integer(kind=ip), | intent(in), | optional, | dimension(:) | :: | exclude_list |
List of atoms for which interactions should not be computed |
integer(kind=ip), | intent(in), | optional | :: | nexc_in |
Number of atom in excluded list needed to skip a parameter |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds |
Bonded potential data structure |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
No parameters are defined, nothing to do.
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds |
Bonded potential data structure |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
Char buffer containing the prm file loaded in RAM |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds |
Bonded potential data structure |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds |
Bonded potential data structure |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds |
Bonded potential data structure |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds |
Bonded potential data structure |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds |
Bonded potential data structure |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds |
Bonded potential data structure |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds |
Bonded potential data structure |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
Char buffer containing the prm file loaded in RAM |
||
integer(kind=ip), | intent(in), | optional, | dimension(:) | :: | exclude_list |
List of atoms for which interactions should not be computed |
integer(kind=ip), | intent(in), | optional | :: | nexc_in |
Number of atom in excluded list needed to skip a parameter |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_nonbonded_type), | intent(inout) | :: | vdw |
Non-bonded structure to be initialized |
||
type(ommp_topology_type), | intent(inout) | :: | top |
Topology structure |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
Char buffer containing the prm file loaded in RAM |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_electrostatics_type), | intent(inout), | target | :: | eel |
Electrostatics data structure to be initialized |
|
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
Char buffer containing the prm file loaded in RAM |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_electrostatics_type), | intent(inout) | :: | eel |
The electrostatic object to be initialized |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
Char buffer containing the prm file loaded in RAM |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_bonded_type), | intent(inout) | :: | bds |
Bonded potential data structure |
||
character(len=OMMP_STR_CHAR_MAX), | intent(in) | :: | prm_buf(:) |
Char buffer containing the prm file loaded in RAM |