Hi,
What version of cpptraj are you using?
-Dan
On Tue, Dec 11, 2018 at 2:53 PM Bin Sun <sunbinhrx.gmail.com> wrote:
>
> Dear amber users,
> I want to use the GIST command in CPPTRAJ to calculate the thermodynamic
> properties of TIP3P waters around a protein.
>
> The input trajectory for the calculation is generated by NAMD with CHARMM36
> force field, e.g., I have test.dcd and test.psf available. My input file (
> gist.in) for CPPTRAJ is as follows:
> =========
> trajin test.dcd 1 -1 40
> gist gridspacn 0.5 gridcntr 9.074 -21.641 11.234 griddim 40 40 40
> ==========
> after running the command "cpptraj -p test.psf -i gist.in", there is a
> error message just saying "segmentation fault".
> My guess for the failure is that the GIST command needs correct fore field
> parameters to calculate solute-water interaction energies while CPPTRAJ
> could not read the CHARMM force filed parameter correctly.
>
> Is this the reason for the failure of calculation ? Could anyone suggest a
> workaround?
>
> Thanks very much!
>
> Best,
> Bin
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Received on Wed Dec 12 2018 - 08:00:02 PST
