On Fri, Jun 03, 2016, Igor Marques wrote:
>
> We noticed that gaff2.dat introduces 12 new atomtypes (cs, n+, n7, n8, n9,
> ns, nt, nu, nv, nx, ny, nz), which is good. For instance, "cs" is a Sp2 C
> in C=S, replacing "c ". However the hybridizations of the new atomtypes are
> not included in the leaprc.gaff2 file…
>
> the "cs" atomtype is listed only under the "MASS" and "DIHE" sections - no "
> NONBON" parameters!
Thanks for the report...I will prepare a patch fixing the problems noted
above.
...dac
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Received on Tue Jun 21 2016 - 06:00:03 PDT
