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<div class="moz-cite-prefix">Hi,<br>
<br>
We do not have this functionality. If you really want it, you
could code it yourself.<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 2020-03-26 09:35, Du, Yu wrote:<br>
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<div>Hi GMX-developers, </div>
<div><br>
</div>
<div>Before filing my first issue in the brand new GROMACS site on
GitLab, I would like to ask for some advice in the dev mail list
first.</div>
<div><br>
</div>
<div>It will be appreciated if GROMACS have more control on van
der Waals decouping in free energy calculation, i.e. adding
vdw-repulsive-lambdas and vdw-attractive-lambdas options.</div>
<div><br>
</div>
<div>I notice that OpenMM can fulfill this function in Michael R.
Shirts's paper (<a class="moz-txt-link-freetext" href="https://doi.org/10.1021/ct501047e">https://doi.org/10.1021/ct501047e</a>).</div>
<br>
Is it possible to realize it in GROMACS?
<div><br>
<span>--<br>
Du, Yu<br>
PhD Student,<br>
Shanghai Institute of Organic Chemistry
<div>345 Ling Ling Rd., Shanghai, China. </div>
<div>Zip: 200032, <span style="font-size: 14px;">Tel: (86) 021
5492 5275</span></div>
</span></div>
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