Subject: Problems with G98

From: Maija Lahtela <[email-masked]>
Date: Mon, 29 Mar 1999 12:27:09 +0300

Dear CCL readers,

We  would greatly appreciate your help in our problem.
We have tried to optimize geometry for peptide with several amino acids
using G98 amber-option (# opt amber iop(4/68=3) iop(7/29=6) ). However,
our calculations have been ended to following message ==

Energy= 1.340246963503 NIter= 0.  Dipole moment= 0.000000 0.000000
0.000000
 FrcOut-1 allocation failure:  iend,mxcore= 314720624 104857600
 Error termination via Lnk1e in
/v/irix65_mips64/appl/chem/gaussian/G98RevA.3/g9 8/l716.exe.
 Job cpu time:  0 days 0 hours 7 minutes 5.1 seconds.
 File lengths (MBytes):  RWF= 2462 Int= 0 D2E= 0 Chk= 1 Scr= 1

Thanks in advance!

Sincerely Yours,
Maija Lahtela-Kakkonen

*************************************** 
Maija Lahtela-Kakkonen 
Researcher
CSC-Center for Scientific Computing 
Tekniikantie 15 a D P.O.Box 405
FIN-02101 ESPOO FINLAND 
TEL 358-9-4572079 FAX 358-9-4572302 
E-MAIL [email-masked]
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