********> RESP update: not a bugfix! Author: F.-Y. Dupradeau - q4md-forcefieldtools.org Date: 1st May 2010 Program: "Standalone" version of the RESP program provided by q4md-forcefieldtools.org @ http://upjv.q4md-forcefieldtools.org/RED/resp/ Usage: Save this file in the directory where you extracted this "standalone" version of the RESP program and apply this patch file as it follows: cd "Directory_where_is_the_Standalone_version_of_the_RESP_program" patch -p0 -N < patch-i5i6.txt recompile the "Standalone" version of RESP provided by q4md-forcefieldtools.org as it is defined @ http://upjv.q4md-forcefieldtools.org/RED/resp/README Description: This patch allows the RESP program handling up to 999999 MEP points (instead of the 99999 ones as previously defined). This patch does NOT need to be applied in regular RESP charge derivation and _might_ be useful only in _some_ specific cases. --------------------------------------------------------------------------- --- resp.f 2010-01-17 15:55:23.000000000 +0100 +++ resp.f 2010-05-01 09:36:37.646211046 +0200 @@ -159,7 +159,7 @@ C C Unit 10 input of ESP's (mandatory) C -C natoms,nesp (2i5) +C natoms,nesp (i5,i6) C X , Y , Z . FORMAT (17X,3E16.7) C QUPOT , X , Y , Z . FORMAT (1X,4E16.7) C @@ -832,8 +832,8 @@ endif c do imol= 1, inmol - read(10,'(2i5)') inat,nesp - WRITE(6,'(/,t2,a,i3,/,t2,a,i5,/,t2,a,i5)') + read(10,'(i5,i6)') inat,nesp + WRITE(6,'(/,t2,a,i3,/,t2,a,i5,/,t2,a,i6)') . 'Reading esp"s for molecule ',imol, . 'total number of atoms = ',inat, . 'total number of esp points = ',NESP @@ -2011,10 +2011,10 @@ call amopen(10, ESPOT,'O','F','R') rewind(10) call amopen(20, ESOUT,owrite,'F','W') - read(10,'(2i5)') idum,nesp + read(10,'(i5,i6)') idum,nesp ssvkcl= ssvpot*au2cal*au2cal chikcl= chipot*au2cal*au2cal - write( 20, '(i5,i6,4x,2f20.10)') nesp, izan(1), ssvkcl, chikcl + write( 20, '(i6,i6,4x,2f20.10)') nesp, izan(1), ssvkcl, chikcl c c build up matrix elements Ajk according to (SUMi 1/Rik SUMj 1/Rij) c