Hi,
When I try to run my input files for umbrella sampling I obtain the following error:
PGFIO-F-239/namelist read/unit=33/entity name is not member of group.
File name = d1.restraint formatted, sequential access record = 5
In source file _restal.f, at line number 311
p1_27940: p4_error: net_recv read: probable EOF on socket: 1
rm_l_1_27941: (1.203240) net_send: could not write to fd=5, errno = 32
I didn´t manage to find where is the error. Does anyone know what I am doing wrong?
Here is my input file:
md
&cntrl
imin = 0, irest=1, ntx=5,
nstlim=25000, dt=0.002, scee = 1.2,
ntt=3, gamma_ln=1.0, tempi=300.0, temp0=300.0,
ntb = 2, ntp=1, pres0=1.0,
taup=2.0,
ntc=2, ntf=2,
ntr = 0,
nmropt=1,
ntwe=100, ntwx=100, ntpr=100,
cut = 10.0
/
&wt type='DUMPFREQ', istep1=1 /
&wt type='END' /
DISANG=d1.rest
DUMPAVE=d1.res
#distance restrainst
&rst iat=-1,-1, r1=0.0, r2=4.575, r3=4.575, r4=100.0, rk2=10., rk3=10.,
iresid=1,
IGR1=262, IGR2=267,267,267,
GRNAM1(1)=SG,
GRNAM2(1)=C19, GRNAM2(2)=C20, GRNAM2(3)=O1,
/
The idea is to approach the SG atom of a cysteine to the center of mass of 3 atoms of a ligand.
Thanks
Jardas
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Received on Wed Nov 28 2007 - 06:07:07 PST
