On Fri, Jun 03, 2016, 163邮箱 wrote:
>
> I have some questions about heme-contained protein. When I dealt with
> this kind of protein in tleap, I used the heme parameters provided
> by David A Case who had added NP and NO nonbond parameters to old
> HEM parametrization files. Unfortunately, CX nonbond parameters
> have not been provided, so I can not save the top files of the
> heme-contained protein. My question is how and from where I can get
> these parametrizations.
>
>
> The error obtain is written below:
>
> >sourcing: /home/zou/amber14//dat/leap/cmd/oldff/leaprc.ff99SB
This old force field doesn't define the CX atom, and we rather strongly
recommend that you use something like ff14SB. If you really need ff99SB,
you will need to find the CX parameters in parm10.dat, and copy them into
(say) the heme frcmod file.
....dac
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Received on Fri Jun 03 2016 - 14:00:02 PDT
