[gmx-users] molecule of metane

[foh]

Thanks you.

But, that it is necessary to write in 4 column for simple molecules of type methane, ethane
for OPLS potential ?

HEADER METHANE
ATOM      1  CB   ???    1       3.875   0.678  -8.417  1.00  0.00              
ATOM      2  HB1  ???    1       3.800   1.690  -8.076  1.00  0.00              
ATOM      3  HB2  ???    1       4.907   0.410  -8.516  1.00  0.00              
ATOM      4  HB3  ???    1       3.406   0.026  -7.711  1.00  0.00              
ATOM      5  HB4  ???    1       3.389   0.583  -9.366  1.00  0.00              
END