17.102

• Changed version file to 17.102
• fixed wrong upload of gss-base.sh

17.100.2

• Changed version file to 17.100.2
• changed default values of dbulk and cutoff in gss
• restored gss.f90 to that of version 17.060

17.100

• Changed version file to 17.100

-- This release is to be ignored. It is the last tag before returning gss.f90 to version 17.060

• determines the number of frames by reading file in align.f90
• computing kb from 1/rhobulk()
• changed kb computation to int phi-1 dV
• indented histogram program
• changed nint to nintegral, fixed maxatom, irad for ibin, put rnd molecule in atom 1 position instead of cm, added domaindensity calculation, prints gss behavior at long distances, compute kb explicitly by formula
• changed some output number formats
• small ahestetic fix in output
• improved printing of progress

17.065

• Changed version file to 17.065
• returned example binstep to 0.02
• removed cutoff and uses dbulk for everything
• computes the bulk volume from indirect count of molecules outside cutoff
• fixed typo in release.sh file

17.060

• Changed version file to 17.060
• removed gmd, gss_maxmin, and gssfree, which not relevant anymore with the new gss
• fixed calculation of phi_atom_contribution
• added computation and printing of gss distributions and gss contributions per atom
• several code cleanups and picks only bulk molecules for random distribution
• moved printing of density averages
• changed normalization at the end by 1/rho_bulk and computation of density_fix
• fixed allocation of ysort in data_average
• moved scaling by density fix to end
• added skip in kb if random count is zero
• new simplified normalization for gss
• fixed bug in min/max setting in histogram
• prints atom kbs in gss
• simplification of some calculations in gss
• improved Makefile
• various changes in gmd and ahestetic fix in gss
• fixes in gmd, perhaps done. needs testing
• gmd compiles, to be tested
• added gmd module (which will probably substitute gss later)

17.057

• Changed version file to 17.057
• fixed reinsertion of solute coordinates in xyz vectors after reallocation
• fixed initialization of random number in gss
• added median as last column of data_average
• fixed counting of atomic gss contributions
• changed gamma per atom to 1. at short distances
• updated input file of gss
• implemented computation of phi

17.034

• Changed version file to 17.034
• fixed second call to smalldistances in gss, regression introduced on last commit
• improved comments of smalldistances routine for new memory management
• better memory management in smalldistances
• added standard error to data_average, and computes average only for data within interpolated region for each set
• fixed printing progress to file
• improved out of screen output
• added onscreenprogress option to gss
• fixed typo
• omitting details of data files if too many files

17.020

• fixed order of gss_atom printing
• Changed version file to 17.020
• fixed output of kbint with lineformat
• updated input file of gss with gssperatom
• implemented report of peratom contributions to gss
• added number reformating on output of gss for kbint and kbintsphere

17.018

• Changed version file to 17.018
• added error message for if cutoff > axis/2
• removed explicit declaration of dimensions of size maxsmalld
• updated input file of gss to new version, and default value of nint
• fixed output of kbintsphere
• fixed legend of output and output of shellvolume
• finished reimplementing the random solvent generation, but it overestimates the the partial volume of the solute.
• changed default dbulk and cutoff
• added nint input option to gss
• fixing bug in smalld counting for random points
• changed input file and gss output
• changing normalization in gss
• added dshift to gss output
• removed kb-vol from output
• added writting to getnframes
• fixed format output in gss
• changed title int output of gss
• changed names of final variables, for clarity
• fixed scalelast normalizaton
• fixed typo
• fixed bug in shellvolume, add converstion of kbint to cc/mol
• added kb-vol column to gss output
• added computation of KB integrals, work in progress
• changed gss and gss_random to real, and removed unused variables
• computation of standard gr in gss fixed
• fixed normalization for sphere volume in gss
• fixed rescaling of normalization of gssrnd
• scales gssrnd by final error, and report error
• ahestetic change in gss output
• fixed output in gss
• added computation of KB integral in GSS
• prettier description for release in homepage

17.004

• Changed version file to 17.004
• removed various warnings
• simplified scropt to link to changelog
• added change log to release.sh