<DIV> </DIV><DIV> </DIV><SPAN>On 16/08/11, <B class=name>"Wright, Louise" </B><Louise.Wright@warwick.ac.uk> wrote:</SPAN>
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<P><FONT size=2>Hi<br />I was wondering if anyone could help me. I am trying to use Gromacs 4.5.4 to do some free energy calculations. I am using the CHARMM forcefield with CMAP and keep getting the error message:<br /><br />Fatal error:<br />Function type CMAP Dih. not implemented in ip_pert<br /><br />I noticed that someone had posted a while ago about a similar message for Improper Dihs. and that the solution to this was an extra line added to topsort.c. I think I need to add a line to topsort.c too for F_CMAP but am slightly unsure of what to do.<br />Any help would be appreciated. Is there an easy way to carry to carry out free energy perturbation calculations in Gromacs when using CMAP in the potential was well?</FONT></P></TD></TR></TBODY></TABLE></P></SPAN></BLOCKQUOTE>
<DIV> </DIV><DIV>Looking at the code suggests to me that FEP of the CMAP parameters is not implemented (if that even makes sense, I dunno). Also, FEP on some other parameters when CMAP is active is not implemented properly. To get the latter working, I suggest inserting</DIV><DIV> </DIV><DIV> case F_CMAP:<br /> bPert = FALSE;<br /> break;<br /> </DIV><DIV>immediately before the "default:" clause in ip_pert() in src/gmxlib/topsort.c </DIV><DIV> </DIV><DIV>Mark </DIV>