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.

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Written by Donnie Berkholz

December 22, 2004 at 1:09 am

Posted in Uncategorized

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