AMBER Archive (2007)

Subject: Re: AMBER: Error reading radii of Cu during ESP caculation.

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Thu Nov 29 2007 - 02:07:07 CST

Quoting Syed Tarique Moin <tarisyed_at_yahoo.com>:

> When i m trying to run RED its giving this error now
> during RED and i have already form the p2n file by
> AnteRED program.
>
> \ERROR: The initial P2N file can not be found

R.E.D. automatically detect P2N files with the following names:
Mol_red$n.p2n, $n being the list of molecules involved in the
multi-molecule R.E.D. run.

If you provide for instance three P2N files with the following names:
Mol_red1.p2n
Mol_red2.p2n
Mol_red4.p2n
R.E.D. will only detect the two first ones.

regards, Francois

> --- FyD <fyd_at_q4md-forcefieldtools.org> wrote:
>
>> Quoting Syed Tarique Moin <tarisyed_at_yahoo.com>:
>>
>> > Any body guide me that how to fix this error
>> during
>> > ESP run using gaussian.
>>
>> R.E.D. does the job automatically and generates the
>> right inputs for
>> GAMESS/Gaussian with consistent radii between GAMESS
>> and Gaussian
>>
>> regards, Francois
>>
>>
>> > The error is a follows.
>> >
>> > eave Link 601 at Wed Nov 28 15:41:06 2007,
>> MaxMem=
>> > 134217728 cpu: 2.2
>> > (Enter /usr/local/g98/l602.exe)
>> > Merz-Kollman atomic radii used.
>> > Read replacement radii atom by atom:
>> > WANTED AN INTEGER AS INPUT.
>> > FOUND A STRING AS INPUT.
>> > new_cu_sp
>> >
>> > and the input of the file i.e *.com contain the
>> > following lines of the basis set.
>> >
>> > %chk=new_cu_sp.chk
>> > %nproc=1
>> > %mem=1GB
>> > #p uhf/6-31g(d) geom=allchk pop=(mk,readatradii)
>> > IOp(6/41=10,6/42=17)
>> >
>> > new_cu_sp
>> >
>> > 2 2
>> > N -1.42600000 6.55399990
>> > 0.32800001
>> > C -1.06799996 5.16200018
>> > 0.37300000
>> > C 0.23999999 4.93400002
>> > 1.11500001
>> > O 0.98400003 4.04899979
>> > 0.80800003
>> > C -0.89800000 4.66900015
>> > -1.08000004
>> > C -0.33100000 3.29600000
>> > -1.21500003
>> > N 0.64800000 2.95900011
>> > -2.02900004
>> > C -0.72399998 2.02999997
>> > -0.60900003
>> > C 0.88499999 1.60899997
>> > -1.91299999
>> > N 0.05000000 1.04999995
>> > -1.06200004
>> > H -1.79799998 4.53200006
>> > 0.88800001
>> > O 0.42300001 5.73999977
>> > 2.12100005
>> > H 1.24399996 5.54899979
>> > 2.57200003
>> > H -1.86800003 4.67199993
>> > -1.57099998
>> > H -0.26899999 5.37500000
>> > -1.60699999
>> > H -1.50600004 1.87500000
>> > 0.10400000
>> > H 1.65699995 1.10800004
>> > -2.45700002
>> > H 1.18299997 3.59299994
>> > -2.59100008
>> > H -1.28199995 7.01000023
>> > 1.20700002
>> > H -2.38100004 6.68800020
>> > 0.05900000
>> > N 5.65399981 -1.42799997
>> > 1.90999997
>> > C 6.34299994 -1.76800001
>> > 0.67799997
>> > C 7.79099989 -1.30299997
>> > 0.74900001
>> > O 8.35200024 -0.72299999
>> > -0.11900000
>> > C 5.66800022 -1.08599997
>> > -0.51999998
>> > C 4.24200010 -1.50000000
>> > -0.72600001
>> > N 3.87199998 -2.62299991
>> > -1.43200004
>> > C 3.07500005 -0.94900000
>> > -0.33100000
>> > C 2.54099989 -2.70300007
>> > -1.43599999
>> > N 2.01200008 -1.70899999
>> > -0.78399998
>> > H 6.39499998 -2.84500003
>> > 0.50400001
>> > O 8.36600018 -1.65999997
>> > 1.88600004
>> > H 9.27499962 -1.37100005
>> > 1.88499999
>> > H 5.69500017 -0.01800000
>> > -0.35400000
>> > H 6.23999977 -1.28199995
>> > -1.41900003
>> > H 2.93300009 -0.07500000
>> > 0.26800001
>> > H 2.00399995 -3.49099994
>> > -1.92100000
>> > H 4.48899984 -3.26600003
>> > -1.88000000
>> > H 6.21799994 -1.65400004
>> > 2.70600009
>> > H 4.80200005 -1.94599998
>> > 1.99300003
>> > N -6.30399990 -2.87599993
>> > 1.51600003
>> > C -6.35099983 -1.66999996
>> > 0.70700002
>> > C -7.73600006 -1.23199999
>> > 0.23000000
>> > O -7.89900017 -0.41600001
>> > -0.61500001
>> > C -5.41599989 -1.80599999
>> > -0.50400001
>> > C -3.96700001 -1.88399994
>> > -0.12700000
>> > N -3.50399995 -2.63299990
>> > 0.92600000
>> > C -2.86100006 -1.34099996
>> > -0.67900002
>> > C -2.18099999 -2.52200007
>> > 0.97200000
>> > N -1.74000001 -1.75000000
>> > 0.01700000
>> > H -5.99900007 -0.84899998
>> > 1.32400000
>> > O -8.71899986 -1.82500005
>> > 0.88200003
>> > H -9.55500031 -1.49000001
>> > 0.56599998
>> > H -5.69199991 -2.69799995
>> > -1.06099999
>> > H -5.55999994 -0.96499997
>> > -1.16799998
>> > H -2.79200006 -0.71200001
>> > -1.54100001
>> > H -1.57799995 -3.01200008
>> > 1.70599997
>> > H -4.11199999 -3.13199997
>> > 1.54700005
>> > H -6.75400019 -3.63899994
>> > 1.04299998
>> > H -6.80800009 -2.74900007
>> > 2.37299991
>> > Cu 0.11700000 -1.41199994
>> > -0.43799999
>> >
>> > 29 1.40

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