Releases: jszopi/restrained-ESP-fit
Releases · jszopi/restrained-ESP-fit
v2.4.1: First Python package version wrapping resp v2.4
v.2.2.1: First Python package version wrapping resp v2.2
Change contents of resp subdir files from v2.4 to v2.2 (#16) Required changing the static Makefile a bit and adding back the compiler override option into the dynamic Makefile.
Version 2.4 from upstream (q4md, November 2013)
Obtained from https://upjv.q4md-forcefieldtools.org/RED/ together with
other programs in q4md-fft tools 2.0. I was not aware of this version,
since the hosted documentation talks about version 2.2 and the download
process must've been different, because I was able to download
"standalone resp", which was also version 2.2.
Not sure why the html documentation and license statement are missing.
The comment at the top of resp.f
lists no version 2.3 and the embedded changelog states:
C RESP standalone version 2.4:
C
C Change mol for mep (Molecular Electrostatic Potentail).
C Same input for single-MEP and multi-MEP fits
C (balnk line required before Intra-Molecular-Charge-Constraint).
C Can handle larger MEP grid (up to 999,999 points).
C Parameters in shared_variables.h.
C Restraint from Henchman and Essex to compute OPLS charges.
C Correction of the traceless quadrupole moments.
C Computation of traceless quadrupole moments for
C multi-Molecular-Electrostatic Potantial.
C Modification of esout file.
C Introduction of esqpotpdb, asmpotpdb and, espdb files
C to assess the quality of the fit.
C Computation of r2.
C Correction of the standard error of estimate
C
C Authors: J.-P. Becker, F. Wang, P. Cieplak & F.-Y. Dupradeau
C http://q4md-forcefieldtools.org/
Copied verbatim from external host
Version 2.2 downloaded from http://upjv.q4md-forcefieldtools.org/RED/resp/standalone-resp-2.2.tgz . For hosted instructions see the URL without the slug, i.e. http://upjv.q4md-forcefieldtools.org/RED/resp .