Dear Colleagues,
does anybody have a complete and correct input file for docking with AMBER
5.0/6.0. My own input file looks like this
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
MD production, tautp=0.2, taup=0.2
&cntrl
nmropt = 1, timlim = 9999000,
ntb = 1, ntpr = 100, ntwx = 500,
cut = 9.0,
tempi = 298.16, temp0 = 298.16, ig=555333,
ntt = 1, tautp = 1.0, taup = 1.0,
ntp = 0, vlimit = 20, nsnb=10,
imin = 0,
nstlim = 500000, dt = 0.002,
ntc = 3, ntf = 3, tol = 0.00001,
nscm = 1000, ntcm = 1,
iwrap = 1,
&end
&ewald
ew_type = 0, skinnb = 1.0, nbflag = 1, use_pme = 1, vdwmeth = 1,
&end
&rst iat=4905,1306,
iresid=0,
nstep1=1, nstep2=500,
irstyp=0, ifvari=1, ninc=0, imult=0, ir6=0, ifntyp=0, ,
r1=0.00000, r2=13.3000, r3=13.3000, r4=99.000, rk2=1.0000,rk3=1.0000, ,
r1a=0.00000, , r2a=5.5000, r3a=5.5000, r4a=99.000,rk2a=1.0000,rk3a=1.0000,
&end
&rst iat=0, &end
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
but it doesn't work. Thank you for your help.
Michal Otyepka
*---------------------------------------------[*]-*
| Department of Inorganic and Physical Chemistry |
| Palacky University |
| tr. Svobody 26, 771 46 Olomouc, Czech Republic |
| |
|ph. +420 68 5222451 (+396) fax +420 68 522 5737|
|
http://aix.upol.cz/~otyepka |
|
http://www.upol.cz/kafch |
*-------------------------------------------------*
Received on Mon Oct 02 2000 - 10:15:21 PDT
