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<div class="moz-cite-prefix">On 08/30/2013 08:52 AM, Gerrit Groenhof
wrote:<br>
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Hi David,
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In any case:<br>
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- Are other people similarly interested in this?<br>
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Not in implementing, but having the GB code working in
combination with free energy could be of interest when one
wants to address the effects of periodicity and background
charge on the free energy. Just not sure if tis would be worth
the effort of maintaining the GB code, but I might use it.</div>
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You will never get around the background charge issue.<br>
GB indeed doesn't need periodicity, but I would think the
approximations are far more severe than using something like
reaction-field with water and a relatively large periodic image
distance.<br>
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I think the situation is that none of the core Gromacs developers is
interested (enough) in this, so they will not implement it. But
anyone is of course welcome to do the implementation, we can provide
advice.<br>
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Cheers,<br>
<br>
Berk<br>
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<div>Best,</div>
<div>Gerrit</div>
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<div>- Are there any efforts underway to get the GB code
to work properly with free energy?<br>
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- What are the problems/obstacles? <br>
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Thanks!<br>
David<br>
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-- <br>
David Mobley<br>
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target="_blank">dmobley@gmail.com</a><br>
949-385-2436<br>
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