1 Topic by Berni

  • Berni
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Topic: Calculating metal clusters

Hello,

mMass looks like a great program, I just discovered it. I'm working with multimetallic complexes, and mMass works fine for small clusters. However, when I enter larger numbers of metals into the isotopic pattern calculator, it takes far too long to come up with the result (on an Apple iMac 3.2GHz Intel Core i3). Tried for example (MnMo6O26C20H22N4)3(PdCl2)3(NC16H36)9. It took more than 15 min. As the program recalculates after each digit entered, it's impossible to vary a formulae to see different results.
Is there any way around this problem?

All the best
Berni

2 Reply by Martin

  • Martin
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Re: Calculating metal clusters

Hi Berni,
I've tried your test formula and you are right - too long calculation. Unfortunately, since the whole program is written in python, it will probably never be that fast to be able to calculate such a complex patterns. I'm working in biochemistry fields, where I'm calculating compounds made of CHNOSP mostly, and it is working fine. For your compounds, some other programs (written in faster languages such as C) would be better.

Best wishes,
Martin

3 Reply by Berni

  • Berni
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Re: Calculating metal clusters

Hi Martin,

Sorry for the delay of my reply. I wanted to thank you for trying my formula. At least, now I know that it's not my problem. If anybody has a suggestion for a faster running program, I'm very interested.
All the best
Berni

4 Reply by Martin

  • Martin
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Re: Calculating metal clusters

Since the version 3.12.0, calculation of isotopic patterns is much faster. On my comp (2.4GHz Intel Core 2 Duo) your formula (MnMo6O26C20H22N4)3(PdCl2)3(NC16H36)9 tooks about 1s.