Dear Amber users,
I've been trying to restrain few residues using nmropt and defined
distances but I have problems with minimization. I want to use nmroptand
and ntr simultaneously in first minimisation step but I constantly get the
error:
At line 297 of file set.F90
Fortran runtime error: Bad value during integer read
Error termination. Backtrace:
#0 0x7f6096a5a31a
#1 0x7f6096a5aec5
#2 0x7f6096a5b68d
#3 0x7f6096bcf0ac
#4 0x7f6096bd311c
#5 0x7f6096bd44ac
#6 0x55a7e92e3c3f
#7 0x55a7e92bc3ed
#8 0x55a7e9275458
#9 0x55a7e9272f78
#10 0x55a7e9272fdc
#11 0x7f60960b9b96
#12 0x55a7e9203c09
#13 0xffffffffffffffff
My input file is:
&cntrl
maxcyc=500, imin=1, ntmin=1, ncyc=100,
ntx=1, ntr=1,
igb=0, ntb=1, cut=10.0, dielc=1.0,
ntpr=10, nsnb=20,
ibelly=0, ntc=1, ntf=1,
drms=1e-3,
nmropt=1,
restraint_wt=5.0, restraintmask=':1-697',
&end
&wt type='END'
&end
LISTOUT=POUT
DISANG=RST_30_1.dist
END
END
Can someone please tell me what I am doing wrong?
Thank you in advance.
Sincerely,
Andrea
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Received on Wed Aug 28 2019 - 07:00:03 PDT
