On Wed, Oct 17, 2012, Steven Neumann wrote:
>
> I want to run long simulation with amber99SB*-ILDN-Q where Q states
> for the change in charges of Asp, Lys, Glu, Arg, Hip and change in
> side-chain torsion correction for Asp after refitting charges. I used
> to work with Charmm and Gmx before so I have no clue how to change the
> torsion correction for Asp (k1, k2, k3, k4, k5, k6 for N-Ca-Cb-Cg and
> for Ca-Cb-Cg-O). Could you please provide me a file in Amber99SB*-ILDN
> in which torsion corrections appear and can be changed? I know how to
> change charges which is straightforward.
Look at the frcmod.ff99SBildn file (in $AMBERHOME/dat/leap/parm). The ILDN
part is clearly marked: you should(!) be able to see where all the original
values are entered, and modify them to whatever new values you want. File
formats are given at
http://ambermd.org/formats.html, and you can use ParmEd
to double check your prmtop files when you are done to make sure you got what
you wanted.
...dac
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Received on Wed Oct 17 2012 - 10:00:03 PDT
