<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></div><br><div class="gmail_quote"><div dir="ltr">On Fri, Nov 11, 2016 at 5:45 PM Joel Jose Montalvo Acosta <<a 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>
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