Mark,<br><br>The problem is that my .itp done for old gromos ff consist of parameters for molecule wich has some specific groups wich not preset in the gromos96 ff so pdb2gmx is not good decision :)<br><br>By the way I'm intresting what changes were done in the dihedrail terms since gromos87 ff.<br>
E.g I found topology wich consist of parameters for D-amino asids and I want to compare it with L-analogs in gromos96 to find possibe way to make such parametrisation in the gromos96<br><br><br>James<br><br><div class="gmail_quote">
2011/11/10 Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span><br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div><div></div><div class="h5">On 10/11/2011 9:30 PM, James Starlight wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Dear Gromacs Users!<br>
<br>
<br>
I need tto convert topology.itp fule made for my molecule for the old gromos87 force field to the form wich would be suitable for the simulation with the gromos96 force field.<br>
<br>
What main corrections should I do in my existing .itp topology?<br>
</blockquote>
<br></div></div>
Use pdb2gmx with gromos96 to find out the form of the solution. Then adapt as necessary.<br>
<br>
Mark<br><font color="#888888">
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