AMBER Archive (2009)

Subject: [AMBER] Re: R.E.D. error message

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Thu Jun 18 2009 - 15:13:41 CDT

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_at_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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