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On 19/11/2010 8:49 AM, César Ávila wrote:
<blockquote
cite="mid:AANLkTikkzYRmchy9JwAoF4GfsAZWga-hm-J_Woi-PKeh@mail.gmail.com"
type="cite">Dear all, <br>
I would like to know if anyone has experience on running
simulations using the Charmm FF and implicit solvent model on
gromacs. I have found that gromacs has three implementations for
GB models<br>
<ul>
<li>Still</li>
<li style="">Hawkins-Cramer-Truhlar (HCT)</li>
<li>Onufriev-Bashford-Case (OBC)</li>
</ul>
The charmm FF has been extensively tested with the GBSW*
implementation (in Charmm program) for which the backbone phi/psi
cross-term (CMAP) and the atomic input radii were specifically
optimized (Chan, Im and Brooks, JACS, 2006). <br>
<br>
Is there a way to perform the same calculation on gromacs?<br>
<br>
* W. Im, M.S. Lee, and C.L. Brooks III "Generalized Born Model
with a Simple Smoothing Function." J. Comput. Chem. 24:1691-1702
(2003). <br>
</blockquote>
<br>
There's <a class="moz-txt-link-freetext" href="http://dx.doi.org/10.1021/ct900549r">http://dx.doi.org/10.1021/ct900549r</a> from the people who
implemented CHARMM+implicit solvation in GROMACS<br>
<br>
Mark<br>
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