---------- Forwarded message ----------
Date: Sun, 29 Jul 2001 17:27:53 -0400
From: Peter Gannett <pgannett_at_hsc.wvu.edu>
To: amber_at_heimdal.compchem.ucsf.edu
Subject: MD run with constantly decreasing total energy
Dear amber users:
We are running a md on a modified oligo under sander_classic. The run went for 2 ns. After about 1 ns, the total energy of the system started to decrease and the rate of the decrease appears to be accelerating as the run continues. Other quantities (temp, pressure) are constant but the density is increasing with corresponding decrease in volume. The .in file parms are below. I don't really believe that the decrease in total energy is real and would like to know it's source and what to do about it. Thanks.
Pete Gannett
Here is the input file (taken from the .out file):
CG-8phy-modified, production run
&cntrl
timlim = 999999., nmropt = 0,
ntx = 5, irest = 1, ntrx = 1, ntxo = 1,
ntpr = 500, ntwx = 500, ntwv = 500, ntwe = 500,
ntwxm = 0, ntwvm = 0, ntwem = 0, ioutfm = 0, ntwprt = 0,
ntf = 2, ntb = 2, idiel = 1, dielc = 1.0,
cut = 9.0, ntnb = 1, nsnb = 10, ntid = 0,
scnb = 2.0, scee = 1.2, cut2nd = 0.0, ichdna = 0,
isftrp = 0, rwell = 0.0,
ipol = 0,
ibelly = 0, ntr = 0,
imin = 0,
maxcyc = 500,
ncyc = 5000,
ntmin = 1, dx0 = 0.1, dxm = 0.5, drms = 0.0001,
nrun = 1,
nstlim = 999999,
ndfmin = 0, ntcm = 0, nscm = 0,
init = 4, t = 0.0, dt = 0.002,
temp0 = 300.0, tempi = 300.0,
ig = 71277, heat = 0.0,
ntt = 1, isolvp = 0, dtemp = 0.0,
tautp = 0.2, tauts = 0.2,
vlimit = 20.0,
tauv0 = 0.0, tauv = 0.1, vzero = 0.0,
ntp = 1, pres0 = 1.0, comp = 44.6,
taup = 0.2, npscal = 1,
ntc = 2, tol = 0.00005,
imgslt = 0, iftres = 1,
jfastw = 0,
ivcap = 0, matcap = 0, fcap = 1.5,
iewald = 1,
&end
41.4066567 42.9327602 57.1188469 90.0000000 90.0000000 90.0000000 45 45 60 4 0 0 0 0.00001
END
END
Received on Sun Jul 29 2001 - 19:28:36 PDT
