Hi All:
I am trying to run 2D gibbs. My input file is as follows:
QBN, HP,QAA,AIJ,isodown, PMF to rotate Glh L212
&cntrl irest=0, ibelly=1,
ntx=1, ntxo=1, ig=150899, tempi=300.0,
ntb=0,
nrun=41, ntt=1, temp0=300.0, dtemp=00.0, tautp=0.2,
ndfmin = 0, ntcm = 1, nscm = 0,
nstlim = 20, init = 3, t=0.0, dt=0.001,
ntc=1, tol=0.0005, ncorc=1, itimth = 0, ibigm = 1, ishkfl=1, jfastw = 0,
ntf=1, ntid=0, ntnb=1, nsnb=25, idiel=1, intprt=5,
cut=15.0, cut2nd=20.0, scnb = 2.0, scee = 1.2, dielc = 1.0,
ntpr=100, ntwx=10, ntwv=-1, ntwe=10, ioutfm=0, isande=1, iperat=1,
ntwxm = 999999, ntwvm = 999999, ntwem = 999999,
ntr=1, ntrx=1, intr=1, iatcmp=1, ntatdp=-1,
almda = 1.0, almdel = 0.025, isldyn = -3, idifrg = 0,
nstmeq = 10, nstmul = 10, ndmpmc = 1, idwide = 1,
&end
set restraints on evaporating waters for glh
1.50
RES 867 867 869 869 872 875 881 881 883 884 895 895
END
END
designating the belly for molecular dynamics
RES 1 6 9 10 22 46 92 104 106 108 111 114 116 127
RES 170 200 206 247 249 250 284 287
RES 296
RES 298 299 312 313 315 328
RES 408
RES 411 412 415 416 419 426 428 429
RES 432
RES 482 555 588 610
RES 612
RES 620 628
RES 645
RES 664 666
RES 685
RES 692
RES 694 695
RES 700
RES 740 745
RES 747
RES 829 830 835 861
RES 864 864 867 867 871 875 878 879 881 881 884 889
RES 892 893 895 895 897 898 900 900 904 906 909 909
RES 913
END
END
2967 3295 0000 0000 0 0 2 1.00000 0.00000
0610.00000 999.99900 610.00000 6.50000 0 0
2967 13906 0000 0000 0 0 2 1.00000 0.00000
0610.00000 999.99900 610.00000 3.80000 1 41
But the program terminates. Saying that the change in primary is very large.
Also in the output file the variation of primary restraint reports 1
windows instead of 41 windows.
Can anybody please let me know what is wrong with my input file ---
specially in defining IPER and IPER2 values?
With best regards, Asif
Received on Wed May 22 2002 - 15:32:49 PDT
