Hi Bob,
On Tue, Oct 7, 2008 at 7:36 PM, Robert Hanson <[EMAIL PROTECTED]> wrote:
> # new feature: load of molecular dynamics topology file and coordinates
> #
> # load files "u.mdtop" FILTER "![WAT],![URE]" COORD {0 -1 1}
> "mdcrd::u.mdcrd" ;
> #
> # -- mdtop file must have %FLAG and %FORMAT comments
> # -- FILTER is optional
> # -- COORD {first,last,step} is optional for each coordinate file loaded
> # first,last,step same as in VMD -- 0 for very first trajectory, last
> -1 meaning "all"
> # default {0 0 1} so that just one trajectory is loaded from each file
>
> # -- explicit format "mdcrd::" is required, because these files have no
> identifying characteristics
> # -- as many COORD keywords/coordinate files as desired can be included:
> #
> # load files "u.mdtop" FILTER "![WAT],![URE]" COORD {0 -1 1}
> "mdcrd::u1.mdcrd" "mdcrd::u2.mdcrd" COORD {0 300 10} "mdcrd::u3.mdcrd" ;
>
I am trying this new feature and I have some troubles with it.
First, under Windows, I have to double the \ for the coordinates file (I
have to use simple \ for the topology file, and double \ for the coordinates
file)
Second, I get an error when trying it :
load "D:\Fah\p4606_98\wudata_08.top" COORD {0 -1 1}
"mdcrd::D:\\Fah\\p4606_98\\wudata_08.trj"
script ERROR: Error reading file at line 1:
ACE
null
for file D:\Fah\p4606_98\wudata_08.trj
type mdcrd
----line 1 command 1 of file null:
load "D:Fahp4606_98wudata_08.top" coord { 0 -1 1 } >>
"mdcrd::D:\Fah\p4606_98\wudata_08.trj" <<
Nico
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