gradual warming + partial solvation

From: Eoin Galligan <paxeg_at_nottingham.ac.uk>
Date: Mon 25 Jun 2001 15:59:44 +0100

Hi

I'm trying to equilibriate my system using both gradual warming and the belly method. I can get each to work separtely, but not together. Grateful for any advice.

With Regards E.Galligan

&cntrl
   IREST = 0, ibelly= 1,
   NTX = 1, nmropt = 1,
   NTB = 0, NRUN = 1,
   NTT = 1 ,TAUTP = .1,
   NTP = 0,
   NSTLIM= 40000, DT = .001,
   NTC = 3,
   NTF = 3,
   IDIEL = 0, SCEE = 1.2,
   CUT =999.0, NSNB = 9999,
   NTPR = 20, NTWX = 20,
 &end
                                                                             
 &wt type='TEMP0', istep1=0,istep2=5000,value1=0.,
            value2=100., &end
 &wt type='TEMP0', istep1=5001, istep2=40000, value1=100,
            value2=298, &end

               
-- belly
RES 1 63
RES 68 76
RES 82 82
RES 85 86
RES 89 89
RES 91 103
RES 106 106
RES 110 110
RES 112 129
RES 131 131
RES 133 133
RES 138 138
RES 140 158
RES 163 1199
RES 1201 1385
RES 1387 1389
RES 1391 1391
RES 1393 1398
RES 1400 1404
RES 1406 1410
END
END
Received on Mon Jun 25 2001 - 07:59:44 PDT
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