AMBER Archive (2001)

Subject: Re: Correction: SP3 name list

From: Michael Crowley (crowley_at_scripps.edu)
Date: Thu Mar 22 2001 - 11:46:21 CST

Dear Sanjeev,
Please try this as an mdin, it has the offending variables
removed (nrun, init, iewald,idiel, tauts, isolvp, ntwxm)
and the correct "/" for end of namelist and it
works on the sp3 for me.

Note that you cann constrain all bonds with a parallel version
since one cannot guarantee that the parallel
distribution of the bonds or shake work will
not split up constrained "groups".
Thus I set NTC to 2 and NTF = 2

Mike

Try this one out:

4ps run to take rEDN from 0 to 100K
 &cntrl
    irest=0, ntx=1, t=0.0, nstlim=5,
    ntb=2, ntp=1, ntc=2, ntf=2,
    scnb=2.0, scee=1.2, cut=10.0,
    ntt=5, tempi=000.0, temp0=100.0, dtemp=10.0,
    tautp=0.2,
    ntcm=1, nscm=10, nsnb=10,
    dt=0.002, ndfmin=6,
    ntwe=10, ntwx=500, ntwv=0,ntpr=1,
    ntr=0,
 /