. Hirdesh:
adding to Dan's comment about cpptraj's flexibility: use can design their
own protocol with pytraj ( :D )
# Python stuff
import pytraj as pt
all_rmsd = [ ]
for (fn, parm_name) in [('A.mdcrd', 'A.parm'),
('B.mdcrd', 'B.parm'),
('C.mdcrd', 'C.parm')]:
traj = pt.iterload(fn, top=parm_name)
# ref=0: first frame
# ref=-1: last frame
# and so on.
rmsd_data = pt.rmsd(traj, ref=0)
all_rmsd.append(rmsd_data)
Hai
On Fri, Jul 29, 2016 at 11:36 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> On Fri, Jul 29, 2016 at 9:30 AM, Carlos Simmerling
> <carlos.simmerling.gmail.com> wrote:
> > my guess is that cpptraj is not set up to load an arbitrary number of
> > prmtop files,
>
> Cpptraj can load as many topology files as memory will allow. Loading
> multiple topology files was actually one of my primary motivations for
> writing cpptraj in the first place :-)
>
> -Dan
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 307
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-6208 (Fax)
>
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Received on Fri Jul 29 2016 - 12:30:02 PDT
