<div>Hi Berk,</div><div><br></div>Thanks for your reply.<div><br><div>I will try to ...</div><div><br></div><div>Best, </div><div>Yu</div><div><blockquote name="replyContent" class="ReferenceQuote" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0">-----原始邮件-----<br>
<b>发件人:</b><span id="rc_from">"Berk Hess" <hess@kth.se></span><br>
<b>发送时间:</b><span id="rc_senttime">2020-03-26 18:25:27 (星期四)</span><br>
<b>收件人:</b> gmx-developers@gromacs.org<br>
<b>抄送:</b> <br>
<b>主题:</b> Re: [gmx-developers] Add vdw-repulsive-lambdas and vdw-attractive-lambdas in free energy calculation<br><br>
<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>
</div>
<blockquote type="cite" cite="mid:2e7848f2.6b20.17115fbd6b3.Coremail.duyu@sioc.ac.cn">
<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" target="_blank">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>
<br>
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