Swap the order of the ntr input and the nmropt input.
Like this:
heat 2psj ctz first time
&cntrl
imin=0,irest=0,ntx=1,
nstlim=25000,dt=0.002,
ntc=2,ntf=2,
cut=8.0, ntb=1,
ntpr=500, ntwx=500,
ntt=3, gamma_ln=2.0,
tempi=0.0, temp0=300.0,
ntr=1,
nmropt=1
/
&wt TYPE='TEMP0', istep1=0, istep2=25000,
value1=0.1, value2=300.0, /
&wt TYPE='END' /
write
10.0
RES 1 252
END
END
--Niel
________________________________________
From: Chris Chris [alpharecept.yahoo.com]
Sent: Monday, May 07, 2012 7:15 PM
To: amber.ambermd.org
Subject: [AMBER] help with pmemd .in file
Can someone see what I did wrong here?
heat 2psj ctz first time
&cntrl
imin=0,irest=0,ntx=1,
nstlim=25000,dt=0.002,
ntc=2,ntf=2,
cut=8.0, ntb=1,
ntpr=500, ntwx=500,
ntt=3, gamma_ln=2.0,
tempi=0.0, temp0=300.0,
ntr=1,
nmropt=1
/
write
10.0
RES 1 252
END
END
&wt TYPE='TEMP0', istep1=0, istep2=25000,
value1=0.1, value2=300.0, /
&wt TYPE='END' /
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Received on Mon May 07 2012 - 18:30:04 PDT
