VMD-L Mailing List

From: andrea spitaleri (spitaleri.andrea_at_hsr.it)
Date: Fri May 30 2008 - 08:28:40 CDT

Hi Axel,
thanks a lot! been looking this line for a while ... and I didn't "see" the error ...
sometimes one is blind ...

and

Axel Kohlmeyer wrote:
> On Fri, 30 May 2008, andrea spitaleri wrote:
>
> AS> }
> AS>
> AS> # now loop and compare
> AS> for {set i 0} {$i < $nrmols} {incr i} {
> AS> set trans_mat [measure fit $sel($i) $sel(0)]
> AS> set all [atomselect $i all]
>
> i would say the error is here. the molecule don't start
> from 0. you have to use $mid($i) instead of $i.
>
> axel.
>
> AS> $all move $trans_mat
> AS> set rmsd [measure rmsd $lig($i) $lig(0)]
> AS> set my [lindex $data $i]
> AS> set nrmsd [format %.3f $rmsd]
> AS> puts $outfile " $my $nrmsd"
> AS> }
> AS> # now clean up
> AS> for {set i 0} {$i < $nrmols} {incr i} {
> AS> set sel($i) delete
> AS> set lig($i) delete
> AS> mol delete mid($i)
> AS> }
> AS> close $outfile
> AS> }
> AS>
> AS> thanks in advance for any help,
> AS>
> AS> regards,
> AS>
> AS> Andrea-
> AS>
> AS>
> AS>
> AS>
> 

-- 
-------------------------------
Andrea Spitaleri PhD
Dulbecco Telethon Institute
c/o DIBIT Scientific Institute
Biomolecular NMR, 1B4
Via Olgettina 58
20132 Milano (Italy)
http://biomolecularnmr.ihsr.dom/
Tel: 0039-0226434348/5622/3497/4922
Fax: 0039-0226434153
-------------------------------
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