AMBER Archive (2006)

Subject: Re: AMBER: MD with restraint (nmropt=1)

From: a a (patd_2_at_hotmail.com)
Date: Wed Dec 06 2006 - 22:48:32 CST

Dear Prof. Case,

Sorry that I did not give enough information. Here is the error message,
input and DISANGE files I used.

Please kindly guide me where did I do wrong. thank you!

Best regards,

Annie

It is the error message that I got:
forrtl: severe (18): too many values for NAMELIST variable, unit 33, file
/home/DISANG.rst, line 3, position 0
Image PC Routine Line Source
sander 081A1094 Unknown Unknown Unknown
sander 0819F82D Unknown Unknown Unknown
sander 081747D6 Unknown Unknown Unknown
sander 0813F4EA Unknown Unknown Unknown
sander 08156C9B Unknown Unknown Unknown
sander 0808E23D Unknown Unknown Unknown
sander 08086490 Unknown Unknown Unknown
sander 080A6B39 Unknown Unknown Unknown
sander 08073B74 Unknown Unknown Unknown
sander 08073886 Unknown Unknown Unknown
sander 0804A162 Unknown Unknown Unknown
libc.so.6 42015574 Unknown Unknown Unknown
sander 0804A091 Unknown Unknown Unknown

The input file is as follows:
Initial minimisation of our complex
&cntrl
  imin=1, maxcyc=500, ncyc=200, ntr=0,
  cut=16, ntb=0, igb=1, nmropt=1
&end
&wt type = "END"&end
DISANG=./DISANG.rst

It is the ./DISANG.rst file:
# distance restraints
&rst iat=-1, iresid=1, 4
IALTD=1
    r2=2.0, r3=5.0, r4=10.0
    igr1 = 1,4
GRNAM1(1)=O4
GRNAM1(4)=H61
&end
&rst iat=-1, iresid=1, 4
IALTD=1
    r2=2.0, r3=5.0, r4=10.0
    igr1 = 1,4
GRNAM1(1)=H3
GRNAM1(4)=N1
&end
&rst iat=-1, iresid=1, 4
IALTD=1
    r2=2.0, r3=5.0, r4=10.0
    igr1 = 1,4
GRNAM1(1)=O2
GRNAM1(4)=H2
&end
&rst iat=-1, iresid=2, 3
IALTD=1
    r2=2.0, r3=5.0, r4=10.0
    igr1 = 2,3,
GRNAM1(2)=O6
GRNAM1(3)=H41
&end
&rst iat=-1, iresid=2, 3
IALTD=1
    r2=2.0, r3=5.0, r4=10.0
    igr1 = 2,3
GRNAM1(2)=H1
GRNAM1(3)=N3
&end
&rst iat=-1, iresid=2, 3
IALTD=1
    r2=2.0, r3=5.0, r4=10.0
    igr1 = 2,3
GRNAM1(2)=H21
GRNAM1(3)=O2
&end
&end

_________________________________________________________________
Get 10Mb extra storage for MSN Hotmail. Subscribe Now!
http://join.msn.com/?pgmarket=en-hk

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu