Messages

Wow! Thank you very much, Mateusz!

It is really helpful !!! :) :) :)

I know how to deal with the data now. :)

Thank U, Mateusz！ :)

I am interesting in a moluecule --- CH3COOH, however, i can not find a mol.def file in the raspa-molecules. So I try to write a def file.

emmm, you mentioned that 'use the proper units of the parameters ', but if I try the OPLS-AA forcefield, how can I tranfersform the parameters/unit to a right one?

I have no idea...

Hoping you response.

Thank U ! :)

For example, in the 2-methylbutane.def, there is a section of '# Torsion n1-n2-n3-n4 type'

# Torsion n1-n2-n3-n4 type
0 1 2 3 TRAPPE_DIHEDRAL   -251.06  428.73  -111.85  441.27
4 1 2 3 TRAPPE_DIHEDRAL   -251.06  428.73  -111.85  441.27

How can we get the 4 value of  TRAPPE_DIHEDRAL(-251.06  428.73  -111.85  441.27)?
Is there a software that can output a data file containing this value?

Thank U! :)