On Wed, Oct 8, 2008 at 11:28 AM, Nicolas Vervelle <[EMAIL PROTECTED]>wrote:
> 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)
>
Java uses / not \.
>
> 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" <<
>
You are missing the FILES keyword, which still has to be there. And use /
instead of \ for easier results.
load FILES "D:/Fah/p4606_98/wudata_08.top" COORD {0 -1 1}
"mdcrd::D:/Fah/p4606_98/wudata_08.trj"
> Nico
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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