Quoting Cenk Andac <cenk_andac.yahoo.com>:
> I guess I am having difficulty understanding your
> previous E-Mail since I am not experienced on the
> freezing stuff you mention
means keep in the step 2 the charge values from the step 1.
i.e. put -1 in the input
> Are these values good?
Yes
> Ok. What do I do here for the O and H equivalencing
> you mentioned?
1 13
8 0
1 0
1 2
8 1
1 2
1 2
8 1
1 2
1 2
8 1
1 2
1 2
29 0
> Again, what do I do to freeze stuff here ? add zeros
> intead of -1?
yes
> Manually in a gamess input? which one? How?
No in the RESP input stage 1, again freeze all in stage 2
please, read the RESP documentation about intra-molecular restraints
- jump a line
- charge value for the group of atoms; nb of atoms in this group
- mol nb, atom number
in your case, it could be something like:
-.8340 1
1 1
.4170 1
1 2
.4170 1
1 3
etc for all TIP3P wat. in molecule 1...
Same idea for molecule 2 to 12
Concerning inter-molecule charge equivalencing keep only the value for the atom3
which have a zero in the atom set up i.e. the 1st, 2nd and last atoms, see
above...
> I guess it would be a good idea to have a beta version
> of REDIII sometime from you.
The problem is that a new manual has to be written with new tutorials to explain
how to use it. I cannot do it now, impossible, to many stuffs to do before
that...
Best regards, Francois
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Received on Tue Oct 25 2005 - 07:53:01 PDT
