On 16/08/11, "Wright, Louise" <louise.wri...@warwick.ac.uk> wrote:
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> Hi
> 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:
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> Fatal error:
> Function type CMAP Dih. not implemented in ip_pert
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> 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.
> 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?
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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
case F_CMAP:
bPert = FALSE;
break;
immediately before the "default:" clause in ip_pert() in src/gmxlib/topsort.c
Mark
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