Dear Amber users,
We would like to see simulation of Ammonium Sulfate in bulk water with Amber. But I don't know how the parameters, i.e., prep and frcmod files for ammonium sulfate are constructed. Are there any users who have experience in this kind of simulation before? I searched the webpages containing following parameters for Ca2+ ions:
prep file:
CAL
CAL INT 0
CHANGE OMIT DU BEG
0.0
1 DUMM DU M 0 -1 -2 0.000 0.000 0.000 0.000
2 DUMM DU M 1 0 -1 1.0000 0.0000 0.0000 0.000
3 DUMM DU M 2 1 0 1.0000 90.0000 0.0000 0.000
4 KA KA M 29.683 127.561 -18.450 2.00
frcmod file:
Ca2+ vdw parameters from Concanavalin A study
MASS
KA 40.00 0.00
NONB
KA 1.7900 0.0140
Can someboby please explain these parameters for me? Thanks in advance!
regards,
Beining
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Received on Fri Apr 02 2004 - 19:53:00 PST
