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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Could you clarify your question??<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Do you want to change the default dihedrals of Gromacs to RB dihedral potential and to Furiour function? If so check the Gromacs manual for 4.5, pages 72-74.
<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Arial Narrow","sans-serif";color:black">=========================================================<o:p></o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> gmx-users-bounces@gromacs.org [mailto:gmx-users-bounces@gromacs.org]
<b>On Behalf Of </b>Prema Awati<br>
<b>Sent:</b> Wednesday, 22 June 2011 4:05 AM<br>
<b>To:</b> gmx-users@gromacs.org<br>
<b>Cc:</b> vvchaban@gmail.com<br>
<b>Subject:</b> [gmx-users] Fw: properdihedrals<o:p></o:p></span></p>
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<b><i><span style="font-size:10.0pt;font-family:"Arial","sans-serif"">-- Original Message --</span></i></b><span style="font-size:10.0pt;font-family:"Arial","sans-serif""><br>
From: prema.a@iiserpune.ac.in<br>
To: gmxusers@gromacs.org<br>
Date: Tue, 21 Jun 2011 23:25:51 +0530 (GMT+05:30)<br>
Subject: properdihedrals<br>
<br>
Sir,<br>
I am looking forward for your help to calculate Ryckaert-Belleman's (RB) coefficients using proper dihedrals.Is there any way to get Fourier coefficients value from the equation;<br>
Vd (φijkl ) = kφ (1 + cos(nφ − φs )) ; so that I can use it in following way to get RB coefficients;<br>
<br>
C0 = F2 + 1 (F1 + F3 )<br>
C1 = 1 (−F1 + 3 F3 )<br>
C2 = −F2 + 4 F4<br>
C3 = −2 F3<br>
C4 = −4 F4<br>
C5 = 0<br>
I am referring Gromacs-4.5.3 manual for the above conversion.<br>
Looking for your quick response<br>
Thankyou.</span><o:p></o:p></p>
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