Hi to everyone!
I'm using Amber 10 to run MD simulation but after running the script I obtain error in all output files (for equilibration, minimization, dynamics). There is first column free in the input and I don't know where is the problem.
Below is one of the outputs. Thank you for your suggestions.
regards
Maciek
| Run on 01/20/2010 at 16:09:12
[-O]verwriting output
File Assignments:
| MDIN: PYRc_md.in
| MDOUT: PYRc_md.outmd
|INPCRD: PYRc.rst
| PARM: PYRc.tpp
|RESTRT: PYRc_md.rsmd
| REFC: PYRc.rst
| MDVEL: mdvel
| MDEN: mden
| MDCRD: PYRc_md.coord
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
Dinamica manteniendo fijo el soluto(25 ps)
&cntrl
nmropt = 1, ntx = 1, irest = 0, ntrx = 1,
ntxo = 1,
ntpr = 1000, ntwx =1000,
ntf = 2, ntb = 2, dielc = 1.0,
cut = 9., nsnb = 10, scnb = 2.0, scee = 1.2,
ntr = 1, imin = 0, restraint_wt=50.0, restraintmask=':1-216',
nstlim = 12500, dt = 0.002,
temp0 = 300.0, tempi = 100.0,
ntt = 1, vlimit = 20.0,
ntp = 1, npscal = 1,
ntc = 2, tol = 0.00001, pres0=1, comp=44.6,
taup=2, tautp=1, jfastw=0,
/
&ewald
use_pme=0, vdwmeth=0, eedmeth=4,ischrgd=1,
/
&wt
type='TEMP0', istep1=0, istep2=5000,
value1=100.0, value2=300.0,
/
&wt
type='TEMP0', istep1=5000, istep2=12500,
value1=300.0, value2=300.0,
/
&wt
type='END',
/
/
&rst
iat=0,
/
error in reading namelist cntrl
Dr. Maciej Maslyk
Universidad San Pablo CEU
Urb. Montepríncipe, Ctra. Boadilla del Monte,
Km. 5.300, 28668 Madrid, España
Tel.- 91.372.64.31 - FAX.- 91.351.04.75
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Received on Wed Jan 20 2010 - 09:00:02 PST
