On 20/11/2010 6:40 AM, Justin A. Lemkul wrote:
Sanku M wrote:
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 ?
They are additive. Surely this is in the manual somewhere.
Indeed. Sanku can also try several 1-step runs that add in more of them,
and see that the energy is changing.
Mark
-Justin
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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