[gmx-users] CLARIFICATION IN RESIDUE TOPOLOGY FILE

[Subashini .K]

Hi gromacs users,


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

; 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


Does the number -0.240 indicate the charge of Carbon? Does it indicate Mulliken charge/electrostatic potential charge? How to calculate it for any arbitrary organic molecule?


Thanks,

Subashini.K