Dear all:<br>
<pre><font size="4">I want to use <span style="font-weight: bold;">Fene Potential</span> and <span style="font-weight: bold;"><span style="font-weight: bold;">Q</span>uartic Angle Potential</span> which both are available in the new gromacs version
</font><font size="4">3.3 . What I want to know is how can I set up the parameters for these potential in my *.itp file. Ok my try is here. Are the possition of the parameters ok? and Are the number of functs ok for boht Fene and quartic?. I took the information from the manual reference
</font><font size="4">3.3 ( page 97 ). Thanks in advance.<br><br></font><font size="4"><span style="font-weight: bold;"><span style="font-weight: bold;">;</span>FORCE FIELD FOR POLYELECTROLYTES WITH COUNTERIONS </span><br>
[ defaults ]<br> 1 2<br><br>[ atomtypes ]<br>; name bond_type mass charge ptype sigma epsilon<br><br>[ nonbond_params ]<br>; i         j        funda sigma epsilon <br> <span style="font-weight: bold;">
<br>;;COUNTERIONS<br></span><br>[ moleculetype ]<br>; molname nrexcl<br><br>[ atoms ]<br>;id type resnr residu atom cgnr charge<br> <br><span style="font-weight: bold;">;;POLYELECTROLYTE </span><br><br>[ moleculetype ]
<br><br>; molname nrexcl<br><br>[ atoms ]<br>;id type resnr residu atom cgnr charge<br></font> <br><font size="4">[ bonds ] ; <span style="font-weight: bold;">FENE potential</span><br>; i j<span style="font-weight: bold; color: rgb(255, 0, 0);">
funct </span><span style="color: rgb(255, 0, 0);">bo kb</span><br> 1 2 <span style="font-weight: bold; color: rgb(255, 0, 0);">7</span> 2 7<br><br>[ angles ] ; <span style="font-weight: bold;">QUARTIC ANGLE potential
</span><br>; i j k</font><font size="4"><span style="font-weight: bold; color: rgb(255, 0, 0);">funct </span><span style="color: rgb(255, 0, 0);">th0 C0 C1 C2 C3 C4</span><br> 1 2 3 <span style="font-weight: bold; color: rgb(255, 0, 0);">
6</span> 180 0 0 5 0 200</font>
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-- <br>
Cheers, <br>
<br>
Paul <br>
National Tsing Hua University (ÇåÈA´óŒW)<br>
<br>
ÖxÖxÄãµÄŽÍæ<br>
I appreciate your help. Thanks!<br>
Os agradezco la ayuda. Gracias!