[gmx-users] Potentials for Ions

[Marc Baaden]

Dear Sowmianarayanan,

I have used nitrate and perchlorate in the past (in conjunction with
the Amber forcefield, though) and you can find the corresponding force
field parameters at several places. Either at the Amber parameter database
website [1], in my PhD thesis (pages 18-28) [2] or in the corresponding
research articles [3].

Good luck,
Marc

[1] http://pharmacy.man.ac.uk/amber/

[2] http://www.baaden.ibpc.fr/pub/other/PhD_vol1.pdf
    http://www.baaden.ibpc.fr/pub/other/PhD_vol2.pdf

[3] M. Baaden, F. Berny, G. Wipff and C. Madic; "A molecular dynamics and
    quantum mechanics study of M3+ lanthanide cation solvation by acetonitrile:
    the role of cation size, counterions and polarization effects
    investigated.", J. Phys. Chem. A, 104, 2000, 7659-7671.

    M. Baaden, M. Burgard, and G. Wipff; "TBP at the water - oil interface:
    the effect of TBP concentration and water acidity investigated by molecular
    dynamics simulations", J. Phys. Chem. B, 105, 2001, 11131-11141


>>> Sowmianarayanan Rajamani said:
 >> Dear All,
 >> 
 >> Can anyone please help me find the force fields for the following ions:
 >> 1. Thiocyanate (SCN-)
 >> 2. nitrate (NO3-)
 >> 3. chlorate (ClO4-) or perchlorate
 >> 
 >> Thank you, 
 >> Sowmi
 >> 
 >> 
 >> Sowmianarayanan Rajamani
 >> Graduate Student 
 >> Rensselaer Polytechnic Institute
 >> 110 8th Street
 >> Troy, NY-12180
 >> Ph: 518-276-3031
 >> 
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 >> 

Marc Baaden

-- 
 Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
 mailto:baaden at smplinux.de      -      http://www.marc-baaden.de
 FAX: +33 15841 5026  -  Tel: +33 15841 5176  ou  +33 609 843217