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Yes, you can use dihedral restraints. <br>
<br>
I performed some dihedral scans and what I did was to add an extra
optimization step, after the one with restraints, with the atoms of
the dihedral frozen (note that l-bfgs may not work in optimizations,
I noticed that). This was to remove any side effect of restraint
potential on the overall optimization. Actually, I iterated several
restraint/frozen cycles. <br>
<br>
Javier<br>
<br>
El 17/05/12 13:14, Ravi Kumar Venkatraman escribió:
<blockquote
cite="mid:CA+c-nQz1UEb3mNBc4YMC-efPh4dSrxRJPjbBx4RCDwcNJ9p8eg@mail.gmail.com"
type="cite">Dear All,<br>
How to get torsional energetics in gas phase? We can
restraint the dihedral at different angle and calculate the energy
at each angle or any other way is available. <br>
<br>
Thank you in advance<br>
<br>
<b>With Regards,<br>
Ravi Kumar Venkatraman,<br>
IPC Dept., IISc,<br>
Bangalore, INDIA.<br>
<br>
<span style="color:rgb(0,102,0)">+91-9686933963.</span></b><br>
<br>
<br>
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<br>
<div class="moz-signature">-- <br>
Javier CEREZO BASTIDA<br>
PhD Student<br>
Physical Chemistry<br>
Universidad de Murcia<br>
Murcia (Spain)<br>
Tel: (+34)868887434
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