The code can read in the LAMMPS dump frame and count the hbonds based on geometric criteria (customizable). Meantime generating POSCARs for VASP runs with both full water solvation and partial preserved solvation(non-hbonded removed).
02/27/17 Update: Added support for TI4P water model support, also support CxHyOz system on Pt, xyz>0.
04/05/16 Update: Now the code works fast enough so that you don't have to wait minutes for a single frame hbond searching. Default criteria, AD<3.5 ADH<30 AHD>120.
12/12/15 Update: Improvement in calculation speed by cleaning out some legacy float-string conversions. Now can recenter the system to align the bottom Pt to the bottom of box. Formatting improvement.
12/02/15 Update: Reconfigured PBC, now works with all 8 neighboring cells. Known issue: computational time doubled.
10/22/15 Update: Reconfigured outputting algorithm, now can export with POSCARS partial fixed flags on for NEB-dimer/geometry optimization or, simply all fixed coordinates for single point energy calc.
Default settings:
rC = [2,3,4,5] rHS = [10,11] rOS = [6,7] rHW = [9] rOW = [8]
fixedposcar = 1, all atom are fixed. fixedposcar = 0, hbonded atoms are not held fixed.