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

[라지브간디]

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