Dear amber users,
I am trying to use the umbrella sampling commands to approach two atoms using distance and torsion restraints at the same time. However I am getting the following error:
ERROR: r1 -> r4 (and r1a -> r4a) must be monotonically increasing; Offending restraint:****** C10 (10811)-C11 (10812)-C12 (10813)-C14 (10815) NSTEP1= 0 NSTEP2= 0R1 = 0.000 R2 = -97.210 R3 = -97.210 R4 = 360.000 RK2 = 250.000 RK3 = 250.000
What does this means?
Here is my input file:
&cntrl imin = 1, ntmin = 0, maxcyc = 10000, ntb = 1, nmropt=1, ntr = 1, restraint_wt=100.0, restraintmask='!:566,568,618,662,666,667 <:6 | (!:566,568,618,662,666,667)', cut = 10 / &ewald dsum_tol=0.000001 / &wt type='DUMPFREQ', istep1=1 / &wt type='END' /DISANG=restraintDUMPAVE=result
#distance restrainst&rst iat=662,667, r1=0.0, r2=8.452, r3=8.452, r4=100.0, rk2=200., rk3=200., iresid=1, ATNAM(1)='OD1', ATNAM(2)='C20',/
#torsion restrainst&rst iat=10811,10812,10813,10815 r1=0.0, r2=-97.21, r3=-97.21, r4=360.0, rk2=250., rk3=250.,/
Please help me
Thanks
Jena
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Received on Sun Jul 22 2007 - 06:08:07 PDT
