Dear Miss or Mister,
I'm using Amber 10. And I've tried to run an equilibration process. Previously I used Amber 8, so I've decided to used the old input file. Amber8 is working with this input file, but Amber 10 give me the following mistake: error in reading namelist cntrl. Below is my output file. And I've read the Amber10 manual and check all spell in my input file. I still don't know what is wrong. May you help me to solve this question.
-------------------------------------------------------
Amber 10 SANDER 2008
-------------------------------------------------------
| Run on 06/27/2008 at 16:05:53
[-O]verwriting output
File Assignments:
| MDIN: in.eq1
| MDOUT: sim3_7R.outmd.eq1
|INPCRD: sim3_7R.resmd.min
| PARM: sim3_7R.tpmv
|RESTRT: sim3_7R.resmd.eq1
| REFC: sim3_7R.res.min
| MDVEL: junk1.eq1
| MDEN: junk2.eq1
| MDCRD: sim3_7R.coord.eq1
|MDINFO: junk.eq1
|INPDIP: inpdip
|RSTDIP: rstdip
|INPTRA: inptraj
|
Here is the input file:
molecular dynamics run
&cntrl
imin=0, nmropt=1, ntx=1, irest=0, ntpr=100,
iwrap=1, ntwx=100, ntr=1, nstlim=50000,
dt=0.002, ntt=1, temp0=298.15, tempi=0.0,
ig=71277, tautp=1.0, ntp=1, pres0=1.0,
comp=44.6, taup=1.0, npscal=1.0,
ntc=2, tol=0.00005, ntf=2, ntb=2,
dielc=1.0, cut=8.0, nsnb=50.0
&end
&wt
type='TEMP0', istep1=0, istep2=25000,
value1=0.0, value2=298.15,
&end
&wt
type='TEMP0', istep1=25000, istep2=50000,
value1=298.15, value2=298.15,
&end
&wt
type='END'
&end
restain DNA and labels
20.0
RES 1 25
END
END
error in reading namelist cntrl
Thank you for your assistance,
Maria
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Wed Jul 02 2008 - 06:07:27 PDT
