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<div class="moz-cite-prefix">Hi,<br>
<br>
I don't see how this would help FEP or TI. Decoupling Coulomb and
LJ separately can provide more ensemble overlap in many cases. But
decoupling repulsion and dispersion separately will always
significantly decrease the ensemble overlap along the path, I
would think.<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 11/11/2016 06:15 PM, Mark Abraham wrote:<br>
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<div dir="ltr">Hi,
<div><br>
</div>
<div>You can already do FEP from one atom type to another. So
particularly for combination rule 1 (see manual 5.3.2) you
just choose V and W how you want. But perhaps the special case
also mentioned there does what you want for the other
combination rules.</div>
<div><br>
</div>
<div>Mark</div>
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<br>
<div class="gmail_quote">
<div dir="ltr">On Fri, Nov 11, 2016 at 5:45 PM Joel Jose
Montalvo Acosta <<a moz-do-not-send="true"
href="mailto:montalvo161@gmail.com">montalvo161@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr" class="gmail_msg">
<div class="gmail_msg"><span style="font-size:12.8px"
class="gmail_msg">Dear gromacs users and developers,</span></div>
<div class="gmail_msg"><span style="font-size:12.8px"
class="gmail_msg"><br class="gmail_msg">
</span></div>
<span style="font-size:12.8px" class="gmail_msg">I would
like to decouple independently the dispersion and
repulsion components of the Lennard-Jones term in a FEP/TI
run such as it happens with electrostatics and
Lennard-Jones interactions. How can I do this decouple
independently?. </span><br class="gmail_msg">
<div class="gmail_msg"><br class="gmail_msg">
</div>
<div class="gmail_msg">I know the great effort required to
introduce this feature directly in the source code (ie,
writing, validating and optimizing the new code), however,
it will give a better control of the FEP/TI simulations if
we can do this decoupling from the mdp input file. Thus, I
invite to the gmx developers to include this feature in
the future gromacs releases.</div>
<div class="gmail_msg"><br class="gmail_msg">
</div>
<div class="gmail_msg">Thank you,</div>
<div class="gmail_msg"><br class="gmail_msg">
</div>
<div class="gmail_msg">Joel Montalvo</div>
</div>
--<br class="gmail_msg">
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