[gmx-users] distance restraints
Banafsheh Mehrazma
bmehrazma at gmail.com
Thu May 17 08:51:06 CEST 2012
Dear all
I 'd like to do NOE distance restraints; according to the chapter 4 of the
manual;
I should specify a section for [ distance_restraints] :
[ distance_restraints ]
; ai aj type index type’ low up1 up2 fac
10 16 1 0 1 0.0 0.3 0.4 1.0
10 28 1 1 1 0.0 0.3 0.4 1.0
10 46 1 1 1 0.0 0.3 0.4 1.0
16 22 1 2 1 0.0 0.3 0.4 2.5
16 34 1 3 1 0.0 0.5 0.6 1.0
.................................................................
althought I've studied the manual, it is still unclear to me, that how is
the index column defined? what are the numbers (0,1,2,3) implying? what
about the low, up1,up2, fac columns?
Thank you in advance
B.Mehrazma
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