Hi,
I have a molecule consisting of 4 atoms 1-2-3-4 .
The paper parameterizing the molecule has reported combination of following
multiple set of dihedral terms by fitting the dihedral angle distributions of
this tetra-atomic molecule :
theta0 K n
180 1.96 1
0 0.18 2
0 0.33 3
0 0.12 4
Now, I was trying to incorporate this dihedral terms in my gromacs topology
file: My question is , is it possible to use Proper dihedral angles four time
for the same dihdral angles :
i.e
If I write the dihedral part of topology file in the following way, will it be
OK so that Gromacs will add them up ?
[dihedrals]
1 2 3 4 1 180.00 1.96 1
1 2 3 4 1 0 0.18 2
1 2 3 4 1 0 0.33 3
1 2 3 4 1 0 0.12 4
Or, will it consider only the last one ?
If it is not the case, Am I supposed to convert them into Ryckert Bellman type
and sum them up ?
Any suggestion will be helpful.
Sanku
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