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On 18/12/2010 1:19 AM, Jarmila Husby wrote:
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Dear all,<br>
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<div style="font-family: Tahoma; font-size: 13px;">Could
you please advise me on how to convert a dihedral amber
force-field parameter into amberport in Gromacs v 4.5? I
have read the mailing list and the manual, so I
understand Gmx 4.5 can deal with multiple entries per
dihedral, using the type 9 function, instead of
accumulating them into a single set of RB parameters.
<br>
But I do not know how to go about a dihedral with IDIVF
number =3, and wild-cards used in the dihedral
definition, such as: X - CI - OS - X 3 1.150
0.0 3.0<br>
What would be the right set of entries for such a
dihedral? All suggestions would be much appreciated.<br>
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<br>
What is an IDIVF?<br>
<br>
Mark<br>
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