Samantha Kaye wrote:
I tried to generate my continuation file from 4500 using tpbconv. Any reason
the shouldn't work? Do I need to truncate the trr file specifically?
if you don't have velocities it won't work. try 4000, or check first
where you do have velocities using gmxcheck.
In message <[EMAIL PROTECTED]> Discussion list for GROMACS users
<[email protected]> writes:
Samantha Kaye wrote:
But the first file can't be successfully gmxcheck-ed, I get the precision error
mentioned below.
ok, I see. You will have to truncate it after 4500 ps using trjconv -e
or trjconv -trunc
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<[email protected]> writes:
Samantha Kaye wrote:
Yes using trjcat. It returns a magic number error.
could this by chance be run on a 64 bit powerpc?
If the two original files can be gmxcheck-ed then the catted file should
be fine too.
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<[email protected]> writes:
Samantha Kaye wrote:
Hi,
Whenever I try to make a continuation file for my simulation I can generate a
tpr file using tpbconv but I can't cat the ouput files together afterwards.
did you use trjcat ?
When I run ">gmxcheck -f closed1122_unrest.trr" on the first trr file I get the
following:
Checking file closed1122_unrest.trr
trn version: GMX_trn_file (single precision)
Reading frame 0 time 0.000
# Atoms 189376
Reading frame 910 time 4550.000
-------------------------------------------------------
Program gmxcheck, VERSION 3.3
Source code file: trnio.c, line: 66
File input/output error:
Can not determine precision of trn file
-------------------------------------------------------
I've tried generating the continuation file from an earlier frame but have the
same problem always at frame 910.
The file is over 2gb but as tpbconv runs without a problem I don't think that's
the problem.
Any suggestions?
Thanks
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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