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Date: Sat, 03 Jul 2004 12:23:43 +0200 (MEST)
From: roberto.lins@epfl.ch
Subject: Re: Unresolved atom types in fragment ALA_C
In-reply-to: <web-3363205@cgate.sci.ccny.cuny.edu>
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To: Vasiliy Znamenskiy <znamensk@sci.ccny.cuny.edu>
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Hi Vasiliy,

I believe that you haven't updated you .nwchemrc, which
is slightly different from the previous versions. Instead
of the amber_s, amber_x, etc, you should replace the "_s",
"_x", etc by numbers, like in the example below:

ffield amber
amber_1 $NWCHEM_TOP/src/data/amber_s/
amber_2 $NWCHEM_TOP/src//amber_q
amber_3 $NWCHEM_TOP/src/data/amber_x/
amber_4 $NWCHEM_TOP/src/data/amber_u/
spce $NWCHEM_TOP/src/data/solvents/spce.rst

Hope it helps,

Roberto

Quoting Vasiliy Znamenskiy <znamensk@sci.ccny.cuny.edu>:

> Hi,
> 
> Why the new version of NWChem  (4.6) gives errors like:
> 
> Created fragment                      ./ALA_C.frg_TMP
>   Unresolved atom types in fragment ALA_C
>
******************************************************************************************************
>   *   0: pre_mkfrg failed 9999
> 
> 
> Thank you,
> Vasiliy
>