Dear all,
I want to umbrella sampling for which I want to consider difference of distances as a reaction coordinate. For this I use the following input:
&rst
iat=12230,12245,12219,12245
r1=-10.0, r2=-0.5, r3=-0.5, r4=10.0,
rk2=1000, rk3=1000,
&end
Is it correct? It seems like a torsion angle restrain input. Shall I have to mention "rstwt" ? If yes then how; actually I use first "rstwt=-1.0,1.0," but it gives the following error.
At line 1007 of file nmr_calls.f90 (unit = 33, file = 'dis50')
Fortran runtime error: Cannot match namelist object name rstwt
Please let me know the correct one.
With regards
Sindrila
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Received on Fri Jun 28 2013 - 01:00:04 PDT
