I had a REMD job running fine with following input:
REMD
&cntrl
irest=1, ntx=5,
nstlim=1000000, dt=0.002,
ntt=3, gamma_ln=2.0,
temp0=320.0, ig=9665,
ntc=2, ntf=2, nscm=1000,
ntb=0, igb=5,
cut=16, rgbmax=16, saltcon=0.2, gbsa=1,
ntpr=500, ntwx=500, ntwe=500,
nmropt=1,
numexchg=1000,
/
&wt TYPE='END'
/
DISANG=uhprp_chir.dat
With the sme input parameters, but worked on protonated proteins, I got
following problem:
========================END REMD EXCHANGE
CALCULATION========================
REMD: checking to see if bath T has changed: 320.00->320.00
| # of SOLUTE degrees of freedom (RNDFP): 4302.
| # of SOLVENT degrees of freedom (RNDFS): 0.
| NDFMIN = 4302. NUM_NOSHAKE = 0 CORRECTED RNDFP = 4302.
| TOTAL # of degrees of freedom (RNDF) = 4302.
vlimit exceeded for step 0; vmax = 20.5344
The job stopped for exceeded velocity.
What shall I do to get the problem solved?
Thanks for the help!
Sophia
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Received on Thu Oct 14 2010 - 23:30:03 PDT
