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

라지브간디 rajiv at kaist.ac.kr
Thu Apr 18 17:39:40 CEST 2013

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.



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