[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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