[gmx-users] PREPARING THE RESIDUE TOPOLOGY FILE

[Subashini .K]

Hi,



I am learning to prepare the residue topology file (.rtp file) .


While preparing the file, what does the third and fourth column describe?


This is the example of methane. What do the numbers -0.240 and 1 convey? Similarly 0.060 and 1?


[ bondedtypes ]
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 3 1 1 3 1 0


; Methane
[ CH4 ]
[ atoms ]


C      opls_138    -0.240     1

H1     opls_140     0.060     1

H2     opls_140     0.060     1

H3     opls_140     0.060     1

H4     opls_140     0.060     1



Please explain.


Thanks,

Subashini.K