I'm trying to run a simulation that uses a single harmonic restraint
simultaneously with a distance restraint. The pmemd simulation crashes with
the following error:
################
5. REFERENCE ATOM COORDINATES
default_name
----- READING GROUP 1; TITLE:
LISTOUT=POUT
rfree: Error decoding variable 1 3 from:
DISANG=restraint_list.dist
#################
Using just NTR or nmropt on their own seems to work with no problems, so I
think this is a syntax issue. I don't have much experience with restraints,
so I am having difficulty seeing where things are going wrong here.
My input files are:
##########################
&cntrl
nstlim=20000, dt=0.002, ntx=5, irest=1, ntpr=500, ntwr=50000, ntwx=100,
temp0=300.0, ntt=1, tautp=2.0, ioutfm=1, ntxo=2, ig=-1,
ntb=2, ntp=1, ntc=2, ntf=2,
nrespa=1, NTR=1, nmropt=1,
&end
&wt type='END'
&end
LISTOUT=POUT
DISANG=restraint_list.dist
Group input for restrained atoms
30
RES 1
END
END
######################
The restraint file is:
#########################
#
# 1 FAK O 2 non CT5 0.5 14.69
&rst
ixpk= 0, nxpk= 0, iat= 1, 18, r1= 0.00, r2= 0.00, r3=14.69, r4=15.19,
rk2=0.0, rk3=20.0, ir6=1, ialtd=0,
&end
##########################
If anyone could that help, that would be greatly welcomed.
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Received on Tue Sep 23 2014 - 07:00:04 PDT
