Dear AMBER users,
For testing the nmropt=1 option of AMBER9, I have the following input
file:
--------------- md.in -----------------------
1 ns simulation with lambda = 0.45 - Production
&cntrl
imin=0,
ntx=5,irest=1,
ntpr=50,ntwr=50,ntwx=1000,
ntc=2,ntf=2,ntb=1,cut=8,nmropt=1,
noshakemask = '.%DH | (.%H & !.H1)',
ntr=0,
nstlim=1000000,dt=0.001,nscm=5000,nrespa=1,
ntt=3,gamma_ln=1,tempi=300,temp0=300,ig=233,
ntp=0,taup=2.0,pres0=1,
icfe=2,klambda=6,clambda=0.45
/
&wt type='REST', istep1=0,istep2=50000,value1=1.0,
value2=1.0, /
&wt type='END' /
LISTOUT=POUT
DISANG=/tmp/yildirim/ggcc_ss_expl_a9_NMR/l_0.45/RST
-----------------------------------------------
>From step=0 to step=50000, the REST is set to 1. In the output file, for
steps > 50000, I still see RESTRAINT energies. Is this normal? Thanks.
--
Ilyas Yildirim
---------------------------------------------------------------
= Department of Physics - =
= University of Rochester - =
= 585-275-6766 (office) - 585-267-5644 (home) =
= http://www.pas.rochester.edu/~yildirim/ =
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Received on Wed Apr 30 2008 - 06:07:19 PDT
