> I'm not sure why you say I'm not correct. All I said was that
> my fortran program has no problem reproducing the values, so
> in my opinion it must be a problem with ptraj. What I wanted was
It is as DAC and Bob pointed out; the problem is that I read things in as
floats (correctly as floats) and then converted them to double precision;
this leads to the "error" or change in the value. If I instead read them
in as doubles (scanned as %lf), all is OK in my tests...
ptraj in amber10 and stand-alone ptraj ( "ptraj" at the same level as
amber10 ) have been updated.
Thanks to Carlos for pointing this out and DAC/Bob for
(de)bugging/educating me.
--tom
Received on Wed Feb 07 2007 - 06:07:40 PST
