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charge/regulation: direct type label support

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This commit is contained in:
Jacob Gissinger
2024-05-12 17:32:03 -04:00
parent fc32826cd7
commit d1fe92c658
2 changed files with 11 additions and 8 deletions
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11
doc/src/fix_charge_regulation.rst
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@ -13,8 +13,8 @@ Syntax
* ID, group-ID are documented in fix command
* charge/regulation = style name of this fix command
* cation_type = atom type of free cations
* anion_type = atom type of free anions
* cation_type = atom type of free cations (integer or type label)
* anion_type = atom type of free anions (integer or type label)
* zero or more keyword/value pairs may be appended
@ -27,8 +27,8 @@ Syntax
*pIp* value = activity (effective concentration) of free cations (in the -log10 representation)
*pIm* value = activity (effective concentration) of free anions (in the -log10 representation)
*pKs* value = solvent self-dissociation constant (in the -log10 representation)
*acid_type* = atom type of acid groups
*base_type* = atom type of base groups
*acid_type* = atom type of acid groups (integer or type label)
*base_type* = atom type of base groups (integer or type label)
*lunit_nm* value = unit length used by LAMMPS (# in the units of nanometers)
*temp* value = temperature
*tempfixid* value = fix ID of temperature thermostat
@ -51,6 +51,9 @@ Examples
fix chareg all charge/regulation 1 2 acid_type 3 base_type 4 pKa 5.0 pKb 6.0 pH 7.0 pIp 3.0 pIm 3.0 nevery 200 nmc 200 seed 123 tempfixid fT
fix chareg all charge/regulation 1 2 pIp 3 pIm 3 onlysalt yes 2 -1 seed 123 tag yes temp 1.0
labelmap atom 1 H+ 2 OH-
fix chareg all charge/regulation H+ OH- pIp 3 pIm 3 onlysalt yes 2 -1 seed 123 tag yes temp 1.0
Description
"""""""""""