[gmx-users] mutiple dihedral terms

Sanku M msanku65 at yahoo.com
Fri Nov 19 20:24:58 CET 2010


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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