Re: calculate charge using MOPAC
1. MOPAC can run just an "SCF" which does not change
This is the fastest way to get partial charges.
2. The new linear-scaling versions of MOPAC can calculate up to
atoms in just a few hours on a Windows desktop computer. With
an SCF on a 641 atom protein takes about 3 minutes on a 1000 MHz
III. There is more information at
David Gallagher, Fujitsu
At 12:22 PM 6/4/2002 -0400, Jianquan Chen wrote:
I need to add charge to thousands of molecules. MOPAC is free but slow and
sometimes changes the moleucular structure. I don't know how MOPAC
works. I have 2 questions.
Can I run MOPAC without optimizing the molecular
Is there any way to accelate MOPAC? I don't need very accurate charges.
Thanks a lot for any response.
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