AMBER Archive (2007)

Subject: Re: AMBER: offending restraint

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Sun Jul 22 2007 - 06:32:51 CDT

it means that r1 must be less than r2.
your r1 is zero and r2 is -97. r1 and r4 are both
larger than r2 and r3, and this doesn't make sense.

On 7/21/07, Jena M <jeninhas_at_hotmail.com> wrote:
>
> 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=
> 0
> R1 = 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=restraint
> DUMPAVE=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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