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chlorophyll b force field parameters
#37630 08/24/19 01:48 AM
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jrli Offline OP
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I want to know how to get the force field of CHL from the force field of CLA.Is this a workable job? The two molecules differ only at a formyl group in Chlb replaces the methyl group of Chla.
Are there any lessons to be learned in modifying force fields?

Re: chlorophyll b force field parameters
jrli #37631 08/24/19 06:06 PM
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rmv Offline
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There are about 8 "sticky" posts at the top of this forum which you should read through carefully. Pay particular attention to any citations and tutorials.

I've found the CGenFF information, force field, program, and web server to be particularly useful in my work.

Your question is confusing, as CLA is the ChLoride Anion in the CHARMM force fields.


Rick Venable
computational chemist

Re: chlorophyll b force field parameters
rmv #37632 08/26/19 01:52 AM
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jrli Offline OP
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Thanks for your help.CLA is the ligand ID of the Chlorophyll a in RSCB PDB.Does it have another name in charm?

Re: chlorophyll b force field parameters
jrli #37633 08/26/19 02:29 AM
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I don't think chlorophyll is formally in the CHARMM force field, although there has been a CHARMM model published by an independent group, as noted here.


Rick Venable
computational chemist

Re: chlorophyll b force field parameters
rmv #37634 08/26/19 07:06 AM
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jrli Offline OP
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laugh We're actually members of the same group. I would still love to have a charmm force field, but I'm also trying other force fields.Thanks again for your help.


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