[AMBER] Spam purewater keyword

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Mon, 11 Jan 2021 20:49:02 +0000

Hi,
For calculating the bulk solvent free energies using SPAM purewater keyword, are there any specific restrictions on using any mixtures?
I need to calculate dG(bulk) of a acetonitrile+TIP3P water mixture. SPAM throws me errors. Pls help!
Debarati

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Received on Mon Jan 11 2021 - 13:00:01 PST