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David wrote:<br>
<blockquote type="cite"
cite="mid1048185605.2174.7.camel@h157n2fls34o1123.telia.com">
<pre wrap="">On Thu, 2003-03-20 at 19:50, Alexandre Suman de Araujo wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hi Gmxers
I'm building a topology file using oplsaa force fields parameters. I
used the atoms type from ffoplsaa.atp, then the begining of my topology
file is like this:
[ atoms ]
; nr type resnr resid atom cgnr charge
1 opls_140 1 DRG H20 1 0.000
2 opls_140 1 DRG H21 2 0.000
3 opls_140 1 DRG H22 3 0.000
4 opls_135 1 DRG C60 4 0.000
... and it goes on...
Well, my question is: I need, in my topology file, of the sessions
[bond], [angles], etc??? Or these parameters is automatically got from
ffoplsaabon.itp, since I put #include "ffoplsaa.itp" statment in my
topology file?
Thanks for the help and waiting answers.
</pre>
</blockquote>
<pre wrap=""><!---->If the topology is correct you need only modify the atomtypes, and the
OPLS stuff will work. However OPLS is slightly different than GROMOS:
you will have to specify *all* possible dihedrals and 1-4 interactions
(and set nrexcl = 3)
</pre>
<blockquote type="cite">
<pre wrap="">
--
Alexandre Suman de Araujo
<a class="moz-txt-link-abbreviated" href="mailto:asaraujo@if.sc.usp.br">asaraujo@if.sc.usp.br</a>
UIN: 6194055
IFSC - USP - São Carlos - Brasil
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</pre>
</blockquote>
</blockquote>
Then I don't need to have [bonds] and [angles] session and I can erase
them from the file??? Or the information from ffoplsaa.* files will
overwrite the information in the topology file??? <br>
The definition of the atomtypes that you are talking is what I showed
in my first msg, didn't it???<br>
This possible dihedrals I think was specified automatically by
PRODRG... but I'll check them again<br>
Thanks for your answer.<br>
<br>
<br>
<pre class="moz-signature" cols="72">--
Alexandre Suman de Araujo
<a class="moz-txt-link-abbreviated" href="mailto:asaraujo@if.sc.usp.br">asaraujo@if.sc.usp.br</a>
UIN: 6194055
IFSC - USP - São Carlos - Brasil</pre>
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