Hello Berk, I have tried to calculate the free energy of transfer for a polyhydroxylated (from benzene to ethanol). The Dg/dlambda plot, for both, benzene and ethanol shows a very high and narrow peak near lambda=0. In the case of ethanol is worse due to the solute-solvent hydrogen bonds.
I performed two sets of simulations, one for sc-power=1 and another for sc-power=2. For sc-power=1 I got a peak much higher than for sc-power=2, and therefore the integration in this case (sc-power=1) could lead me to a much greater error. (please see figure http://cromo.ufabc.edu.br/~fileti/web/dgdl-transfer2.jpg) In both cases (ethanol and benzene) the curves coincide for values of lambda beyond 0.4. That is the why of my original question. Not in this case is justified use sc-power=2? Have you any tips on how to ensure the accuracy of calculation of Delta_G in this case? Bests eef Message: 3 Date: Tue, 17 Mar 2009 15:49:12 +0100 From: Berk Hess <g...@hotmail.com> Subject: RE: [gmx-users] Softcores: sc-power = 1 ou 2 ? To: Discussion list for GROMACS users <gmx-users@gromacs.org> Message-ID: <col113-w468577c913d7e1af9301238e...@phx.gbl> Content-Type: text/plain; charset="iso-8859-1" Hi, Never (unless you want to reproduce old simulations). Berk Date: Tue, 17 Mar 2009 10:50:48 -0300 From: fil...@ufabc.edu.br To: gmx-users@gromacs.org Subject: [gmx-users] Softcores: sc-power = 1 ou 2 ? Hello, I have a doubt regarding the use of soft-core. When the use of sc-power = 2 is more recommended than sc-power = 1?eef_______________________________________ Eudes Eterno Fileti Centro de Ciências Naturais e Humanas Universidade Federal do ABC Rua Santa Adélia, 166 - Bloco B, Sala 1048 09210-170 Santo André - SP Brasil +55.11.4437-8408 skype: eefileti http://cromo.ufabc.edu.br/~fileti/ _______________________________________ Eudes Eterno Fileti Centro de Ciências Naturais e Humanas Universidade Federal do ABC Rua Santa Adélia, 166 - Bloco B, Sala 1048 09210-170 Santo André - SP Brasil +55.11.4437-8408 skype: eefileti http://cromo.ufabc.edu.br/~fileti/
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