Hi Lekpa,
On 5/5/2010, at 3:32 p.m., Lekpa Duukori wrote:
> Hello Ben,
>
> My zeta.dat files was generated by ptraj
>
> It looks like this
>
> timestep dihedral
>
> 5001.00 61.634403
> 5002.00 73.807835
> 5003.00 68.285963
> 5004.00 69.185732
> 5005.00 77.925740
> 5006.00 67.384091
> 5007.00 67.790124
> 5008.00 68.074948
> 5009.00 62.289917
> 5010.00 65.399225
>
> One is attached ( for r2=r3=70 degrees)
Try taking the decimal point and places (".00") off the end of your timestep. It may be that the WHAM code expects timesteps to be integral (which is, after all, not a stupid assumption). Also,try removing the header lines (in your case, "timestep dihedral" and the succeeding blank line), so that all lines have a "<timestep> <value>" entry on them.
If those two things don't work, you may wish to ask for help in a forum or mailing list dedicated to WHAM, since the WHAM code is maintained and supported by a separate group of people.
Regards,
Ben
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Received on Wed May 05 2010 - 14:30:03 PDT
