Hi,
I am using gibbs with non bonded cut off ( It seems if I
use PME in GIBBS, the intra-perturbing group energies are accumulated,
which I don't want). I can use CUT=9.0 for my system but if I increase
the value to more than 9.0 the program crashes saying 'floating divided
by zero'. Why is that? Any suggestion would be appreciated.
My input file is shown below.
Pradipta
&cntrl
timlim = 999999., irest = 0, ipol = 0,
iewald = 0,
ntx = 1, ig = 71277, tempi = 0.0, heat = 0.0,
ntb = 2, iftres = 1, ibxrd = 0, nrun = 1,
ntt = 5, temp0 = 300.0, tautp = 0.1, tauts = 0.1,
isolvp = 0, ntp = 1,
npscal = 0, pres0 = 1.0, comp = 44.6, taup = 0.4,
ntcm = 0, nscm = -1, isvat = 1,
nstlim = 25000, init = 4, t = 0.0, dt = 0.002,
ntc = 3, tol = 0.0000001, tolr2 = 0.0000,
ncorc = 0, ishkfl = 1, itimth = 0, jfastw = 0,
ntf = 3, ntnb = 1, nsnb = 10, idiel = 1, ielper = 0,
imgslt = 0, idsx0 = 0, itrslu = 1,
ioleps = 0, intprt = 0, itip = 0,
cut = 9.0, scnb = 2.0, scee = 1.2, dielc = 1.0, cut2nd = 0.0,
cutprt = 0.0, ntpr = 50, ntwx = -1, ntwv = -1, ntwe = 100,
isande = 1, iperat = 2, iatcmp = 0, ntatdp = 0, icmpdr = 0,
ntr = 0,ibelly=1,
iftime = 0, ctimt = 0.0, almda = 1.0,
almdel = 0.01, isldyn = -3, idifrg = 1,
nstmeq = 100000, nstmul = 1000, ndmpmc = 100, idwide = 0,
ibndlm = 0, iavslp = 8, iavslm = 2, islp = 0,
corrsl = 0.8, amxmov = 0.1,
iavdel = -1, iavdem = 2,
norsts = 0, ntsd = 0,
&end
Group input for restrained atoms
RES 1 265
END
second set
RES 274 9589
END
END
Received on Sat Aug 04 2001 - 15:23:30 PDT
