Dear amber users:
I've tried all possibilities i've found in amber reflector but i
haven't found where is the problem in my input:
cat << EOF > ${JOB}_std${j}.in
equil_md
&cntrl
nmropt = 1, ntx = 5, irest = 1, ntrx = 1,
ntxo = 1, ntr = 1,
ntpr = 1000, ntwx =1000,
ntf = 2, ntb = 2, dielc = 1.0, ntc=2,
cut = 12, nsnb = 10,
imin = 0,
nstlim = 10000, dt = 0.002,
temp0 = 300, tempi = 300,
ntt = 1,
ntp = 1,
&end
&wt type='END'
&end
DISANG= rst_std1.dat
LISTOUT= rst_std1.lis
PHOSPHOROUS RESTRAIN
20.0
FIND
P1 * * *
SEARCH
RES 190
END
END
EOF
The output is:
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
----- READING GROUP 1; TITLE:
DISANG= rst_st1.dat
rfree: Error decoding variable 1 3 from:
LISTOUT=
Can anybody give me a clue?
Thank you
--
==============================================
FERNANDO MARTIN GARCIA
GRUPO DE MODELADO MOLECULAR - LAB 312.1
CENTRO DE BIOLOGíA MOLECULAR SEVERO OCHOA
C/ NICOLáS CABRERA, 1.
CAMPUS UAM. CANTOBLANCO, 28049 MADRID. SPAIN.
TEL: (+34) 91-196-4662 FAX: (+34) 91-196-4420
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Received on Fri Aug 19 2011 - 03:00:02 PDT
