Hi, amber users!!!
I've tried construct a carbon nanotube with 25 angstrons of length but some
errors ocurred. When I use the antechamber to generate the atoms and bond
types I've got this message:
*The atom number exceeds the MAXATOM, reallocate memory
Info: the bond number exceeds MAXBOND, reallocate memory automatically
Info: the atom number exceeds the MAXATOM, reallocate memory automatically
Info: the actual number of rings (5160) exceeds the defaut ring size (500),
reallocate memory automatically
Warning: the assigned bond types may be wrong, please :
(1) double check the structure (the connectivity) and/or
(2) adjust atom valence penalty parameters in APS.DAT, and/or
(3) increase MAXVASTATE in define.h and recompile bondtype.C
(4) increase PSCUTOFF in define.h and recompile bondtype.C
Be cautious, use a large value of PSCUTOFF (>10) will significantly
increase the computer time
Error: cannot run "/home/amber9/exe/bondtype -i ANTECHAMBER_BOND_TYPE.AC0 -o
ANTECHAMBER_BOND_TYPE.AC -f ac -j full" in judgebondtype() of antechamber.c
properly, exit*
However, when I use the same script with a shorter nanotube (something like
5-6 angstrons) the program run well. I suppose that this error is due to the
lack of "residues" in this nanotube, but I'm not sure.
Someone have sucess to construct a carbon nanotube of this length??? I did a
search in the web but can't find any hint to do this. So, my question is:
Can I use the leap program to construct this nanotube or can I use other
way??
Best regards!!!!
--
Prof. Dr. Moacyr Comar Junior
Universidade Federal de São João del Rei
Campus Centro-Oeste
Divinópolis - MG
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Received on Wed Sep 08 2010 - 11:30:05 PDT
