AMBER Archive (2002)

Subject: targeted MD

From: Giulio Rastelli (rastelli.giulio_at_unimo.it)
Date: Fri Oct 18 2002 - 09:28:48 CDT

Dear all,
The following input for a Targeted MD produced a memory faulf, a core,
and just
the beginning of an output, with no informative message.
I am using Targeted MD to convert two conformations of a molecule, using
gbsa.
The initial conformer has a rms of 3.04 compared to the reference
structure.
Any hints? Thank you very much
Giulio

input:
Targeted MD
 &cntrl
  nmropt=1,
  imin=0, nstlim=50000, dt=0.001, temp0=300.0, ntt=1,
  ntx=1, ntpr=100,
  ntf=1, ntc=1, ntb=0,
  igb=1, gbsa=1, cut=999.0, scee=1.2, extdiel=80,
  nsnb=25, ntwx=100,
  itgtmd=1, tgtmdfrc=0,
 &end
 &wt type='TGTRMSD', istep1=1, istep2=50000, value1=3.04 , value2=0.0,
&end
 &wt type='END' &end
atoms for targeted md
0.0
RES 1
END
END 

-- 

Giulio Rastelli
Dipartimento di Scienze Farmaceutiche
Universita di Modena e Reggio Emilia
Via Campi 183
41100 Modena - ITALY
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tel 0039-059-2055145
fax 0039-059-2055131
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