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
-------------------------------------
tel 0039-059-2055145
fax 0039-059-2055131
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Received on Fri Oct 18 2002 - 07:28:48 PDT
