AMBER Archive (2001)

Subject: Err in equilibration run

From: A.Madhumalar (malar_at_mbu.iisc.ernet.in)
Date: Mon Oct 22 2001 - 01:22:09 CDT

Dear amber users
          When i tried to minimize the system of DNA+water with
constraints & then tried equilibration MD run, i am getting the
following errs
NITER, NIT, LL, I A0D J ARE :COORDINATENREIETTIEGRCAN NNOITT ,B EL
 LA,C CIO MAPNLDI SJH EADR,E : IATIO AR LARGETI ON IS VOO AARGIEON IS TOO
LARGENITER, NIT, LL, I AND J ARE SO ESETTI NITER, NIT, LL, I ANDIJ AERRE,
:NIC, LO, IDAID JAAREE :
 LARGEE CINNOT BE ANCO PIISHE DL,AORGEE CINNOT BE ANCO PIISHED,OO
 IS TOO LARGESETOR, NIT, LL D SOL=:S N D,ITER, NIT, LLN I ANDEJ ARE
:NCIOTO,R DLILN,A TIE ARN EDS EJT TAIRNEG :C E AT ION IS TOO LARGE S
DOOELARGEA NI L, I NNDSJ ASE :L=
  751
    0***** 43 373 374

But on the otherhand if i do minimization for 2000 steps without any
constraints & then do eqilibration MD run, i am not getting the above err.
i don't understand why it is so.Thanks in advance for any suggestions

cheers,
madhu