can you show us the dist.RST file?
On Wed, Sep 10, 2008 at 6:26 AM, Germain Vallverdu
<germain.vallverdu.lcp.u-psud.fr> wrote:
> Hello AMBER !
>
> I am trying to do a steered MD with the following dist.RST file :
>
> # change phi de r2=0 a r2a = 180 degre
> &rst iat=21,22,24,25, r2=0., rk2=5000., r2a=180., /
>
> But the run stops at the beginning with this error message :
>
> ******
> CA2 ( 21)-CB2 ( 22)-CG2 ( 24)-CD1 ( 25) NSTEP1= 0 NSTEP2=
> 50000
> R1 =-100.000 R2 = 0.000 R3 = 0.000 R4 = 100.000 RK2 =5000.000 RK3 =
> 5000.000
> R1A=-100.000 R2A= 180.000 R3A= 180.000 R4A= 100.000 RK2A= 0.000 RK3A=
> 0.000
> Rcurr: -0.131 Rcurr-(R2+R3)/2: 0.131 MIN(Rcurr-R2,Rcurr-R3):
> 0.131
> ERROR: r1 -> r4 (and r1a -> r4a) must be monotonically increasing;
> Offending restraint:
> ******
> CA2 ( 21)-CB2 ( 22)-CG2 ( 24)-CD1 ( 25) NSTEP1= 0 NSTEP2=
> 50000
> R1 =-100.000 R2 = 0.000 R3 = 0.000 R4 = 100.000 RK2 =5000.000 RK3 =
> 5000.000
> R1A=-100.000 R2A= 180.000 R3A= 180.000 R4A= 100.000 RK2A= 0.000 RK3A=
> 0.000
>
> I tried to defined r4a into the dist.RST file but it does not work.
>
> As you saw my coordinate is a dihedral angle and r4a is too small.
>
> Thanks
>
> Germain
>
>
> --
> Germain Vallverdu
> Laboratoire de Chimie Physique
> Université Paris Sud 11
> germain.vallverdu.lcp.u-psud.fr
> 01 69 15 30 38 / 06 88 59 08 87
> Chacun de nous a son étoile. Suivons la en nous félicitant de la voir chaque
> jour un peu plus loin ! (V. Grignard)
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--
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Received on Thu Sep 11 2008 - 08:40:50 PDT
