Dear All,
I have created several new types of atoms using an arbituary force field.
This is my command file, foo.cmd, for "xleap -s -f foo.cmd"
=================================================
clearVariables
logFile foo.log
addAtomTypes {
{ "AA" "C" "sp3" }
{ "AB" "C" "sp3" }
{ "AC" "C" "sp3" }
{ "AD" "C" "sp3" }
{ "AE" "C" "sp3" }
{ "AF" "C" "sp3" }
{ "AG" "C" "sp3" }
{ "AH" "C" "sp3" }
{ "AI" "C" "sp3" }
}
loadAmberPrep foo.in
a = {R0 R1 R2
}
set a restype protein
saveOff a ./foo.lib
===============================================
then I load the parameter file
> parmfoo = loadamberparams foo.dat
> edit parmfoo
I found that the types of made-up atoms are all gone,
so I have to input them again by hand in the menu.
However, whenever I tried to save the modification, xleap crashed
with the following error message,
XATRegisterShell: There are problems with WidgetCreatedTable
!FATAL ERROR----------------------------------------
!FATAL: In file [sysdepend.c], line 104
!FATAL: Message: Illegal print string callback!!
!ABORTING.
Abort (core dumped)
Can someone provide me a hint of how to fix it? Thank you very much.
Sincerely,
----------------------------------------------------------------
Margaret S. Cheung, Ph. D. | Tel: (301)405-7568
Postdoctoral Fellow | Fax: (301)314-9404
IPST Room 2116 | mscheung.ipst.umd.edu
University of Maryland |
http://glue.umd.edu/~mscheung
College Park, MD 20742-2431 |
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Received on Thu May 22 2003 - 23:53:01 PDT
