Hello, all
I want to using PDB to create prmtop and inpcrd
However, in my case, the molecule is protonated ammonia dimer, N2H7+.
How do I set the residue name and force field to generate those 2 fiels?
**********PDB**********
ATOM 1 N1 ??? 1 0.000 0.000 -1.332 1.00 0.00
ATOM 2 N2 ??? 1 0.000 0.000 1.339 1.00 0.00
ATOM 3 H1 ??? 1 0.000 0.000 -0.128 1.00 0.00
ATOM 4 H2 ??? 1 0.000 0.962 -1.702 1.00 0.00
ATOM 5 H3 ??? 1 0.833 -0.481 -1.702 1.00 0.00
ATOM 6 H4 ??? 1 -0.833 -0.481 -1.702 1.00 0.00
ATOM 7 H5 ??? 1 -0.825 0.476 1.729 1.00 0.00
ATOM 8 H6 ??? 1 0.825 0.476 1.729 1.00 0.00
ATOM 9 H7 ??? 1 0.000 -0.952 1.729 1.00 0.00
TER
END
**********PDB**********
Thanks for all kind of tips.
JhengWei Li
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Received on Tue Feb 11 2014 - 03:00:03 PST
