<div dir="ltr">Hi,<br><br>This doesn't seem to be a question about GROMACS development, please ask on gmx-users.<div><br><div class="gmail_quote"><div dir="ltr">On Tue, Sep 11, 2018 at 9:17 AM Dheeraj Prakaash <<a href="mailto:dheej93@gmail.com">dheej93@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><img width="0" height="0" class="m_-4545818643816620735mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/66524b98881562aa0d202edb4fb4f719b3d48956.png?u=1363580"><div dir="ltr"><div></div>Hello all,<div><br>I'm working on a new forcefield to be incorporated in Gromacs for MD simulations. More importantly, my work includes specifying user-defined tabulated potential (table.xvg) during the production run using [-table] tag. To code the part of the new forcefield which accepts/reads and implements the tabulated potential, I need to study how Gromacs does it first. So, could anyone please point me to the particular file which contains the code to read and implement it?</div></div></div></blockquote><div><br></div><div>You shouldn't need to read the code if our documentation is good enough. People have been writing these tables for a decade or more, so it's probably OK. :-) Have you read the relevant parts of the reference manual?</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div>Initially, I thought I had figured that tables.c file located in gromacs4.5.5/src/mdlib/ did the trick. But to be sure, when I removed tables.c file from gromacs and re-ran:</div><div><font face="monospace, monospace">mdrun -deffnm -v xxx -table table.xvg</font></div><div><font face="monospace, monospace"><br></font>I still obtained the same resultant files with no change. </div></div></div></blockquote><div><br></div><div>C is a compiled language. mdrun is compiled from the source files, but if you don't use make to call the compiler, mdrun still works.</div><div><br></div><div>Also, if you would like your work to be as relevant as possible, and also take advantage of the hundreds of bug fixes done since 2011 when 4.5.5 was released, I strongly suggest using e.g. version 2018.3.</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div>In the <span class="m_-4545818643816620735gmail-m_7829114399809256469gmail-gr_ m_-4545818643816620735gmail-m_7829114399809256469gmail-gr_2344 m_-4545818643816620735gmail-m_7829114399809256469gmail-gr-alert m_-4545818643816620735gmail-m_7829114399809256469gmail-gr_spell m_-4545818643816620735gmail-m_7829114399809256469gmail-gr_inline_cards m_-4545818643816620735gmail-m_7829114399809256469gmail-gr_run_anim m_-4545818643816620735gmail-m_7829114399809256469gmail-ContextualSpelling m_-4545818643816620735gmail-m_7829114399809256469gmail-ins-del m_-4545818643816620735gmail-m_7829114399809256469gmail-multiReplace" id="m_-4545818643816620735gmail-m_7829114399809256469gmail-2344" style="display:inline;border-bottom:2px solid transparent;background-repeat:no-repeat">md</span>.mdp file, values for <font face="monospace, monospace">vdwtype</font> and <span class="m_-4545818643816620735gmail-m_7829114399809256469gmail-gr_ m_-4545818643816620735gmail-m_7829114399809256469gmail-gr_2442 m_-4545818643816620735gmail-m_7829114399809256469gmail-gr-alert m_-4545818643816620735gmail-m_7829114399809256469gmail-gr_spell m_-4545818643816620735gmail-m_7829114399809256469gmail-gr_inline_cards m_-4545818643816620735gmail-m_7829114399809256469gmail-gr_run_anim m_-4545818643816620735gmail-m_7829114399809256469gmail-ContextualSpelling" id="m_-4545818643816620735gmail-m_7829114399809256469gmail-2442" style="font-family:monospace,monospace;display:inline;border-bottom:2px solid transparent;background-repeat:no-repeat;color:inherit;font-size:inherit">coulombtype</span><font face="monospace, monospace"> </font><font face="arial, helvetica, sans-serif">was changed to</font> '<font face="monospace, monospace">User</font>'. </div><div><br></div><div>There are 20,000 lines of data in my <font face="monospace, monospace">table.xvg</font> and even after I delete the tables.c file from its location, the log file still says that the user-defined tabulated potentials have been read. So, I infer that it is some other file which helps read the tab-potentials. I haven't been successful in figuring which one yet. Or is there a component of the same function located elsewhere in Gromacs? Could someone help me with it? Any help/suggestion would be greatly appreciated.</div></div></div></blockquote><div><br></div><div>As above, this behaviour is expected. If you then tried to make GROMACS, it would not succeed, but this would have been true for any other source file too.</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div>Apologies if my question is unorthodox. I did not find an answer to my question on the archive neither did I receive a response from the users mailing list.</div></div></div></blockquote><div><br></div><div>I don't think that email made it to the list - but please ask there in future.</div><div><br></div><div>Mark</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div>Regards</div><div>Dheeraj</div></div></div>
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