I tried the method, but my trajectory is 5000 frames long, and when I ran
it, it gave me very huge energies. But when I do it frame by frame, the
energies are normal looking.
Regards
Yip Yew Mun
Graduate, PhD
Chemistry and Biological Chemistry
School of Physical and Mathematical Sciences
Nanyang Technological University
On 30 Apr, 2014, at 9:43 pm, Brian Radak <radak004.umn.edu> wrote:
This type of calculation is well-described on pages 285/286 of the Amber14
manual
and does not require any use of ptraj/cpptraj.
Regards,
Brian
On Wed, Apr 30, 2014 at 9:28 AM, Yip Yew Mun <yipy0005.gmail.com> wrote:
Hi, I wish to ask about how the ptraj/cpptraj script would look like if I
were to extract each frame of a trajectory as individual .mdcrd files? I’m
doing this to calculate the protein’s energy frame by frame using imin=5.
Thanks.
Regards
Yip Yew Mun
Graduate, PhD
Chemistry and Biological Chemistry
School of Physical and Mathematical Sciences
Nanyang Technological University
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PhD candidate - York Research Group : Rutgers, The State
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Received on Wed Apr 30 2014 - 09:30:03 PDT
