<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt"><div>Hi,</div><div> I have a molecule consisting of 4 atoms 1-2-3-4 .</div><div>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 :</div><div> theta0 K n</div><div> 180 1.96 1 </div><div> 0 0.18 2</div><div> 0 0.33 3</div><div> 0 0.12 4</div><div><br></div><div>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 :</div><div>i.e</div><div>If I write the dihedral part of topology file in the following way, will it be OK so that Gromacs will add them up ?</div><div><div>[dihedrals]</div><div>1 2 3 4 1 180.00 1.96 1</div><div>1 2 3 4 1 0 0.18 2</div><div>1 2 3 4 1 0 0.33 3</div><div>1 2 3 4 1 0 0.12 4</div></div><div><br></div><div>Or, will it consider only the last one ? </div><div>If it is not the case, Am I supposed to convert them into Ryckert Bellman type and sum them up ?</div><div>Any suggestion will be helpful.</div><div>Sanku</div><div
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