Dear all,
I have a problem in building a small molecule(du).When I try to run the first stage of RESP fit ,it did not produce any files
and said:
At line 403 of file resp.F (unit = 5, file = 'du_resp.in')
Fortran runtime error: Bad value during integer read
My command is:
resp -O -i du_resp.in -o du_resp.out -p du_resp.pch -t du_resp.chg -q du_resp.qin -e du_b31yp_energy.esp
My du_resp.in is:
du RESP run #1
&cntrl
ihfree=1,
qwt=0.0005,
iqopt=2
/
1.0
link
-2 42
15 0
8 0
8 0
8 0
7 0
6 0
1 0
6 0
1 0
6 0
8 0
7 0
1 0
6 0
8 0
8 0
8 0
15 -1
8 -1
8 -1
8 -1
6 0
1 0
6 0
1 0
6 0
1 0
6 0
1 0
1 0
6 0
1 0
1 0
6 0
1 0
1 0
1 0
8 -1
6 0
1 0
1 0
1 0
8 -0.69210
1 18 1 19 1 20 1 21 1 34 1 35 1 36 1 37
5 -0.30790
1 38 1 39 1 40 1 41 1 42
Please give me some advice. (What happened and how to solve the problem?)
Thank you.
Best regards,
yhz
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Apr 03 2016 - 00:30:05 PDT
