From: Kenno Vanommeslaeghe (kvanomme_at_rx.umaryland.edu)
Date: Mon May 05 2014 - 13:11:47 CDT
On 05/04/2014 10:35 PM, Shaon Chakrabarti wrote:
> Sorry for posting a force-field related question here, but I thought
> it's likely that someone could help me on this forum.
Wouldn't you think it more likely that someone could help you on the
CHARMM parameter set discussion forum?
http://www.charmm.org/ubbthreads/ubbthreads.php?ubb=showflat&Number=29297
> Can someone please tell me where I could find the parameters
> for sulfated tyrosines?
I'm pretty sure there is no _official_ CHARMM parameter set for phenyl
sulfate and derivatives. So either you can find an unofficial one (caveat
emptor!), or you have to follow the standard procedure:
http://mackerell.umaryland.edu/~kenno/cgenff/faq.html#hybrid
The CGenFF program at paramchem.org will probably be able to put together
an OK initial guess by analogy to RESI MSO4, RESI PPH1, RESI PMST and RESI
PSMT. It *might* even prove good enough for casual studies, but some
validation would be required.
https://www.paramchem.org/faq.php#validation
Of course, even if you don't need to do the QM calculations necessary to
improve the initial guess, you still have to worry about putting
everything together correctly.
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