Dear Prema:<div><br></div><div>1. Do you think my e-mail is an alias for gromacs mailing list, please? I am not sure.</div><div><br></div><div>2. What about downloading the manual and referring yourself to the section where topology files are described?</div>
<div><br></div><div><br></div><div>Enjoy gromaxing...</div><div><br></div><div>Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.<br>Univ. Rochester, Rochester, New York 14627-0216<br>THE UNITED STATES OF AMERICA</div>
<div><br></div><div><br></div><div><br></div><div><br><div class="gmail_quote">On Tue, Jun 21, 2011 at 2:05 PM, Prema Awati <span dir="ltr"><<a href="mailto:prema.a@iiserpune.ac.in">prema.a@iiserpune.ac.in</a>></span> wrote:<br>
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<font face="Arial" size="2"><b><i>-- Original Message --</i></b><br>
From: <a href="mailto:prema.a@iiserpune.ac.in" target="_blank">prema.a@iiserpune.ac.in</a><br>
To: <a href="mailto:gmxusers@gromacs.org" target="_blank">gmxusers@gromacs.org</a><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 (öijkl ) = kö (1 + cos(nö − ös )) ; 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.<br>
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