January 2011 Standalone version of the RESP program Version 2.2 Generated by the q4md-forcefieldtools team http://upjv.q4md-forcefieldtools.org/ The RESP program is freely distributed See for instance http://www.ccl.net/cca/software/SOURCES/FORTRAN/resp/ Authorship: see resp.f -------- - How to compile this standalone version? tar zxvf standalone-resp-2.x.tgz cd resp-2.x edit the "Makefile" & set "FC = Your-fortran-compiler" (i.e. gfortran, g77, ifort, pgf77...) make clean make - How to install this standalone version? Just become superuser (or root) and/or copy the "resp" binary where it can be found/used cp resp /usr/local/bin/ (for instance) or cp resp $HOME/bin/ or cp resp $AMBERHOME/exe/ (overwrite the resp binary from the AMBER distribution) - What are the differences between this standalone version and the version from the AmberTools 1.3? Standalone version (RESP can be compiled independently of other AmberTools) Several adaptations: resp.f & lapack.f are merged qtol = 0.1d-5 (slightly increase the charge accuracy) maxq = 8000, maxlgr = 900 & maxmol = 400 (allow more complex charge derivation) Atomic weights (The Merck Index - Thirteeth edition) for all the elements of the periodic table - Any question about this standalone RESP version? See the q4md-fft mailing @ http://lists.q4md-forcefieldtools.org/ or the Amber mailing list. -------- This resp version is now that used by R.E.D. Server. -------- The q4md-forcefieldtools team contact@q4md-forcefieldtools.org