Dear All,
We use t/x-LEaP to build FF libraries (last version available - under
Fedora 10 64 bits; the same problem appends on Ubuntu). If we start
from the attached "P1.off" FF lib. & we run the LEaP script provided
below using:
xleap -f leap.cmd
some di-units T1, T2, T3 & T4 are wrong. In fact, odd T- FF libs are
wrong & even T- FF libs are correct. This means that starting from the
"P1.off" FF lib the "copy" command can solve or break a di-unit.
Thus, it looks like LEaP does not generate a constant FF lib for this
"P1.off" file and it is related to the order of the atom connectivities.
I hope I miss something here, because potentially prmtop files are wrong...
Any idea for this problem ?
Thanks, regards, Francois
------------------------
verbosity 2
loadoff P1.off
P2 = copy P1
saveoff P2 P2.off
P3 = copy P2
saveoff P3 P3.off
P4 = copy P3
saveoff P4 P4.off
T1 = sequence { P1 P1 }
T2 = sequence { P2 P2 }
T3 = sequence { P3 P3 }
T4 = sequence { P4 P4 }
savemol2 T1 T1.mol2 1
savemol2 T2 T2.mol2 1
savemol2 T3 T3.mol2 1
savemol2 T4 T4.mol2 1
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Received on Sun Oct 11 2009 - 05:30:02 PDT
