Dear David,
Thank you for your reply! I tried to use MCPB.py to generate the force
field. However, there is a problem at first step. Because the atom type and
residual name of metal element uranium is manually assigned as U, but
MCPB.py can not recognize U. Other metal element with two letters, such as
FE, ZN, PU, has no such problem.
So I am wondering some metal ions such as K, V, Y, U, if the atom type is
K, V, Y, U, while residual name can be made up with 3 capitalized letter.
Thank you very much
Liyang
2017-01-21 19:24 GMT-08:00 David Case <david.case.rutgers.edu>:
> On Wed, Jan 18, 2017, Liyang Zhu wrote:
> >
> > Recently I read a article, in which it said that "the UO2(NO3)2 salts
> were
> > constrained to remain bound and neutral."
> >
> > I am wondering how to constrain UO22+ and NO3- ions as a whole.
>
> You should read the paper carefully, and maybe ask the authors what they
> did.
> I'm guessing(!) that they defined a neutral UO2(NO3)2 molecule, with bonds
> between the U atom and its four closest neighbors.
>
> You could look at the MCPB program for help in generating parameters, or
> do a
> internet search on something like "UO2(NO3)2 force field". I tend to use
> Google (www.google.com) as a search engine, and it shows several promising
> hits for the above search string. But you are certainly free to use
> whichever
> search engine you are most comfortable with.
>
> ...good luck....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Jan 21 2017 - 20:00:02 PST
