[gmx-users] ffnonbonded value of charmm to charmm27 ff

[Mark Abraham]

Identify the equations into which they are inserted. Apply scaling
parameters to change the units. Learn to check others' work before
investing months of effort ;-)

Mark


On Thu, Apr 18, 2013 at 5:39 PM, 라지브간디 <rajiv at kaist.ac.kr> wrote:

> Dear gmx,
>
>
> I m having a confusion of using the literature value of non-bonded (
> charmm format) to use in gromacs over charmm27.ff ?
>
>
> For example, the literature reported the Carbon nonbonded as ( sigma
> =3.83, epsilon -0.0262 ), whereas the charmm27.ff in gromacs- ffnonbonded
> value listed for Carbon listed as (sigma 0.356359487256, epsilon  0.46024).
>
>
> so whats is the procedure to convert this literature value favor to
> charmm27 in gromacs?
>
>
> Thanks in advance.
>
>
>
>
> Regards
>
>
> Rajiv
>
>
>
>
>
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