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I have found some parameters for ethylene oxide groups which were derived
for an all atom force field. However, with the simulations I am
performing with various other components I am using an united atom force
field (ffG43a2x with some of my own modifications). I would like to
continue calculations by ignoring the hydrogens attached to the carbon
atoms because it significantly reduces the number of atoms in the
systems, and therefore increases the calculation speed.<br><br>
I have a feeling that it is non-trivial to move to an united atom force
field and would require re-derivation/determination of the carbon
non-bonding parameters to fit the experimental/quantum data so that the
hydrogen ion interactions are grouped in with the carbons. Is this
the case? Or can you simple drop out the hydrogen atoms?<br><br>
Wouldn't be too hard to try out the all and united in that case and see
what sort of difference it would make .... will certainly try that if
someone else knows better.<br><br>
Thanks.<br><br>
Catch ya,<br>
<x-sigsep><p></x-sigsep>
<b>Dr. Dallas Warren<br>
</b><i>Research Fellow<br>
</i>Department of Pharmaceutical Biology and Pharmacology<br>
Victorian College of Pharmacy<br>
Monash University<br>
381 Royal Parade<br>
Parkville VIC 3010<br>
<font color="#0000FF"><u>dallas.warren@vcp.monash.edu.au<br>
</u></font>+61 3 9903 9083</html>