[gmx-users] Re:gromos torsion param
nextgame at hotmail.com
Wed Jan 18 16:49:53 CET 2006
Thank you David.
Does anybody have any experiences adding more torsion terms in gromos? What
would be the format in the .top files? Thank you in advance.
>From: David van der Spoel <spoel at xray.bmc.uu.se>
>rob yang wrote:
>>I've got a rudimentary question about gromos torsion parameters.
>>the gromos parameter is of the following format:
>>gd_1 2.67 -1.0 1
>>name force constant phase shift multiplicity
>>>From the gromos paper, they've listed the torsion terms as
>>In a given .top file, one would parameterize the torsion of i, j, k, l by:
>>i j k l gd_1
>>so my question is that: does that mean for any torsion, there's only *one*
>>term associated with it in the gromos forcefield? In contrast, oplsa
>>allows up to 6 terms in the following form:
>>V1/2(1+cos(x))+V2/2(1-cos(2x)) + V3/2(1+cos(3x))...
>Yes that's correct, although you could in principle add multiple torsions I
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