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</o:shapelayout></xml><![endif]--></head><body lang=EN-AU link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Thanks Justin,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I will revise my mdp file again and will give it a try once more. Can you give me an idea on the following too.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I want to perform free energy calculation by changing the gd (dihedral parameters) to fourier dihedral parameters for small molecules (solutes). But I am getting the following error when I do grompp, <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Program grompp, VERSION 4.5.3<o:p></o:p></p><p class=MsoNormal>Source code file: topsort.c, line: 112<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Fatal error:<o:p></o:p></p><p class=MsoNormal>Function type Fourier Dih. not implemented in ip_pert<o:p></o:p></p><p class=MsoNormal>For more information and tips for troubleshooting, please check the GROMACS<o:p></o:p></p><p class=MsoNormal>website at <a href="http://www.gromacs.org/Documentation/Errors">http://www.gromacs.org/Documentation/Errors</a><o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Is there any simple solution for this or is it a source code error?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><a href="http://hydra.pharm.monash.edu.au/md_project/penteg.top">Here</a> it is my topology file. <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Cheers,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoPlainText><span lang=EN-US>-----Original Message-----<br>From: gmx-users-bounces@gromacs.org [mailto:gmx-users-bounces@gromacs.org] On Behalf Of Justin A. Lemkul<br>Sent: Thursday, 24 March 2011 2:35 PM<br>To: Gromacs Users' List<br>Subject: Re: [gmx-users] no output dgdl file</span><o:p></o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText><o:p> </o:p></p><p class=MsoPlainText>Emanuel Birru wrote:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>