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[OLD] Thermo database - citrate species

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From: Henry Kerfoot

Subject: Thermo database - citrate species

I am trying to develop a database with citrate and its complexes with H+, Ca, and other metals. I have (estimated) values for delta G and delta H of formation. I am putting 'Citrate---', 'HCitrate--' , and 'H2Citrate-' in the species list, along with other citrate complexes. However, whenever I try to read the database, the program says there is an error. Where can I find detailed instructions on the format and specific entries in the database? I have not found it in the manual for Release 3.1. I recall reading a post that noted that the entry of the specific number of species in the file needs to be changed to reflect added species, and I have done that but I cannot figure out what I am doing wrong.


From: Craig Bethke

Subject: Re: Thermo database - citrate species

I think you will find that Appendix 3 of the User's Guide contains details of the format of the thermo data. If you have misplaced your copy, you can download one from our web site.


From: Laiq Rahman

Subject: Re: Thermo database - citrate species

I don't have the manual to hand, but I recall that it mentions that H and O need to be the first species listed in the basis. Perhaps this is the cause?

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