Striving for greatness

Thoughts on emerging tech, open source, and life

MOPAC7 works!

Oh by the way, I finally found a distribution of MOPAC7 that works. I needed to hack the Makefile a little once it was generated to work around problems with MAIN__ and main() in libf2c so I could actually get a binary. But other than that, it’s been great!

A couple of possible ways to “fix” the MAIN__ problem:

1. Add this to your C source:
int MAIN__( )
{ return(0);

2. Add this to LDFLAGS:
-Xlinker -defsym -Xlinker MAIN__=main

Incidentally, I got Tinker working too. Apparently Firefox sometimes doesn’t like downloading complete files. wget –passive-ftp worked perfectly.

So now I’ve got a quasi-complete computational chemistry workstation here. Just gotta get some molecular dynamics stuff on here — already got quantum covered, as far as free programs go.

My next plans include NAMD, plus the usual Portage stuff such as Ghemical, MPQC and GROMACS.


Written by Donnie Berkholz

December 22, 2004 at 1:09 am

Posted in Uncategorized

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