Dear All,
When I run sietraj to calculate the binding free energy of protein-ligand
complex, I get the error as following. Would you like to help me out?
My command:
[biomd.bro-login 329] /home/biomd/sietraj/Brimm/bin/sietraj -pt com.prmtop
-trj 329-nowat.mdcrd -sf 1 -ef 10015 -inc 50 -tr 1-9239 -lr 9240-9288 -o
329-sietraj.out -sie
The feedback:
[biomd.bro-login 329]$ Loaded Britcl-v2.3c-64.so
Britcl_functions.tcl 353 2013-05-03
1 -7.480 8.996 -2921.342 -2928.007 -2.332 -41.720 -1.621 -734.275
TypeError in method 'Vec3d_y_set', argument 2 of type 'double'
while executing
"[$mol GetAtom $i] configure -$axis($actr) [string range $line $istart
[expr $istart + 7]]"
(procedure "ReadNextFrameInTrj" line 11)
invoked from within
"ReadNextFrameInTrj m1 $fp_trj"
("for" body line 3)
invoked from within
"for {set iframe $istart} {$iframe <= $iend} {incr iframe $inc} {
if {$mut2ala == 0} {
if {[ReadNextFrameInTrj m1 $fp_trj] != 0} {
pu..."
(file "/home/biomd/sietraj/Brimm/apps/sietraj/sietraj.tcl" line 142)
For the first line:1 -7.480 8.996 -2921.342 -2928.007 -2.332 -41.720 -1.621
-734.275 these data means sietraj succuessfull calculate the binding free
energy for the first snapshot. I guess there may be something wrong with
the tcl of the system.
Much appreciated to your help.
Shulin
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Received on Thu Apr 10 2014 - 23:00:03 PDT
