Dear Kiumars Shahrokh,
> During a single conformation, user defined reorientaion RESP calc I
> am getting an error:
>
> The RESP-A1 charges are being derived for molecule 1 ... [ FAILED ]
> See the "output(1|2)_m1" [user.my_comp_my_molec]$
> The end of "output(1|2)_m1" files both state:
>
> ==> output1_m1 <==
> 473 1 0
> 474 1 0
> 475 1 0
>
> Reading input for molecule 6 weight: 1.000
> my_molec
>
> Total charge (ich): 0
> Number of centers: 95
> ERROR: more than 500 centers
>
> ==> output2_m1 <==
> 473 1 0
> 474 1 93
> 475 1 93
>
> Reading input for molecule 6 weight: 1.000
> my_molec
>
> Total charge (ich): 0
> Number of centers: 95
> ERROR: more than 500 centers
As you can see you have more than 500 centers in your fitting system.
You need to recompile the RESP program using the parameters described .
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php
(RESP was recompiled using qtol = 0.1d-5, maxq = 5000, maxlgr = 500
and maxmol = 200).
in $AMBERHOME/src/resp/resp.f
pay attention to the multiple occurences of "maxq", "maxlgr" and
"maxmol" in "resp.f"
regards, Francois
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Received on Mon Jul 06 2009 - 10:03:51 PDT
