Dear Amber users,
I have run a sander calculation with the option ipol=1.
The calculation stops with the following error message:
s_rsfe: end of file -1
apparent state: unit 8 named polbox.top
last format: (5E16.8)
Unit 8 is a sequential formatted external file
*** Execution Terminated (-1) ***
The sander input file is the following:
md, nvt, 300K 50 ps, ipol=1
&cntrl
timlim = 99999999., IREST = 0, IMIN = 0, NTX = 1,
IDIEL = 1, NRUN = 1, NSTLIM = 50000, IPOL = 1,
TEMPI = 300.0, TEMP0 = 300.0,
NTT = 1, NTB = 1, NTP = 0,
NSNB = 25, CUT = 8.000, SCEE = 1.2,
NTPR = 10,
NTC = 2, NTF = 2,
NTWX = 50, NTWE = 100,
&end
I have used the frcmod file kindly provided by Jim Caldwell to
build the topology file for the pol3 box:
forces for lp's
MASS
OW 16.00 0.528
HW 1.00 0.170
NONB
OW 1.798 0.156
HW 0.0 0.0
BOND
OW-HW 320. 1.0
HW-HW 553.0 1.6333
The pol3 topology file ends like this:
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3
3 3 3
9.00000000E+01 1.92321282E+01 2.66682748E+01 2.51720000E+01
It looks like something is missing at the end of the topology file
(the polarizabilities I suppose). How can I get the sander calc
to run ?
Thanks for your help.
Alessandra
Received on Wed Nov 01 2000 - 09:17:57 PST
