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The actual parameters are listed in the ffbonded.itp file located in
the folder of the corresponding force field, under [ dihedraltypes ]
section.<br>
<br>
Javier <br>
<br>
El 21/05/12 14:43, Alan escribió:
<blockquote
cite="mid:CAEznbznyWgt5NP8MODM_Nn+-KKvTY3Fdore1OLHHQUUEXqo2yw@mail.gmail.com"
type="cite">Hi there,
<div><br>
</div>
<div>Is there an option in pdb2gmx that when generating the
top/itp file, it could show the parameters explicitly? e.g.:</div>
<div><br>
</div>
<div>Instead of:</div>
<div>
<div>[ dihedrals ]</div>
<div>; ai aj ak al funct c0 c1
c2 c3</div>
<div> 5 13 11 12 4 </div>
<div> 11 15 13 14 4 </div>
<div> 15 23 21 22 4 </div>
<div> 21 25 23 24 4 </div>
<div> 25 32 31 33 4 </div>
<div><br>
</div>
<div>
(my hard hand modifications)</div>
<div><br>
</div>
<div>
<div>[ dihedrals ] ; impropers</div>
<div>; treated as propers in GROMACS to use correct AMBER
analytical function</div>
<div>; i j k l func phase kd pn</div>
<div> 5 13 11 12 4 180.00 43.93200 2
; CA- N- C- O</div>
<div> 11 15 13 14 4 180.00 4.60240 2
; C- CA- N- H</div>
<div> 15 23 21 22 4 180.00 43.93200 2
; CA- N- C- O</div>
<div> 21 25 23 24 4 180.00 4.60240 2
; C- CA- N- H</div>
<div> 25 32 31 33 4 180.00 43.93200 2
; CA- OC1- C- OC2</div>
</div>
<div><br>
</div>
<div>
I mean, if the parameters that are hiding in e.g.
...gromacs/top/amber99sb.ff could be showed in the top/itp
file for human readers, that would be great.</div>
<div><br>
</div>
<div>Thanks,</div>
<div><br>
</div>
<div>Alan</div>
<div><br>
</div>
-- <br>
Alan Wilter SOUSA da SILVA, DSc
<div>Bioinformatician, UniProt - PANDA, EMBL-EBI<br>
CB10 1SD, Hinxton, Cambridge, UK</div>
<div>+44 1223 49 4588</div>
<br>
</div>
<br>
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<br>
</blockquote>
<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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