<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><BR><BR>--- On <B>Sat, 5/14/11, delara aghaie <I><d_aghaie@yahoo.com></I></B> wrote:<BR>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid"><BR>From: delara aghaie <d_aghaie@yahoo.com><BR>Subject: [gmx-users] electrostatic potential<BR>To: "Discussion list for GROMACS users" <gmx-users@gromacs.org><BR>Date: Saturday, May 14, 2011, 1:30 PM<BR><BR>
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<DIV>Hello all</DIV>
<DIV>I had simulated Tip4p-2005 water system with different concentrations of MgCl2 and Cacl2 salts. I have calculated the Surface tensions of the systems and I see that presence of the salt increases the S.T of water layer.</DIV>
<DIV>Now to do more analysis I want to calculate the contributions of water and ions to the electrostatic potential .</DIV>
<DIV>I should use g_potential command.</DIV>
<DIV> </DIV>
<DIV>I need an index file. Do I need to specify water, Mg and Cl groups in the index file?</DIV>
<DIV>is this command format corect?</DIV>
<DIV> </DIV>
<DIV>g_potential -f traj.trr -n index.ndx -s topol.tpr ?</DIV>
<DIV> </DIV>
<DIV>Please let me know if I should consider anything else?</DIV>
<DIV>thanks</DIV>
<DIV>Regards</DIV>
<DIV>D.Aghaie<BR><BR><A href="mailto:-emkul@vt.edu">-</A></DIV>
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