[gmx-users] Force Fields for IONS

Tandia, Adama TandiaA at Corning.com
Mon Jul 26 15:25:07 CEST 2004

Dear ALL:

I'm looking for force field parameters for ions such as:
Na+, B+3, Al+3, Mg+2, Ca+2, Ba+2, Sr+2, As+3, O-2, K+, Si+4
Lennard-Jones (6,12), Buckingham and/or bonding terms.
I got some but I'm not sure they are good enough because
At 723 K the density is 0.86 g/cm^3, instead of ~2.5 g/cm^3

Any ideas?

Thanks a lot in advance

Adama Tandia
Modeling & Simulation
Corning INC
Corning, NY 14831 USA
Tel:  607 248 1036
Fax: 607 974 3405
www.corning.com <www.corning.com> 

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