Hi,
I am Surma Talapatra, a 2nd year graduate student at Uiversity of Michigan,
Chemistry, working with Prof. Eitan Geva.
I am using AMBER10 to create a system of HCl molecules. I used gaussian
(g03) to give charges to HCl pdb file. Then I converted the .gout file to
.mol2 file using antechamber. Then I used parmchk to get the frcmod file,
but I am getting a strange error in the parmchk file:
remark goes here
MASS
ha 1.008 0.135
cl 35.450 1.910
BOND
ha-cl 0.00 0.000 ATTN, need revision
ANGLE
DIHE
IMPROPER
NONBON
ha 1.4590 0.0150
cl 1.9480 0.2650
My mol2 file is:
.MOLECULE
HCL
2 1 1 0 0
SMALL
resp
.ATOM
1 H1 0.0000 0.0000 -1.1960 ha 1 HCL 0.266541
2 Cl1 0.0000 0.0000 0.0700 cl 1 HCL -0.266541
.BOND
1 1 2 1
.SUBSTRUCTURE
1 HCL 1 TEMP 0 **** **** 0 ROOT
Surma Talapatra
Graduate Student
Chemistry
U Michigan
On Wed, 12 Jan 2011 09:48:24 -0800, amber-request.ambermd.org wrote:
> Welcome to the AMBER.ambermd.org mailing list!
>
> To post to this list, send your
email to:
>
> amber.ambermd.org
>
> General information about the mailing list is at:
>
> http://lists.ambermd.org/mailman/listinfo/amber
>
> If you ever want to unsubscribe or change your options (eg, switch to
> or from digest mode, change your password, etc.), visit your
> subscription page at:
>
> http://lists.ambermd.org/mailman/options/amber/tsurma%40umich.edu
>
> You can also make such adjustments via email by sending a message to:
>
> AMBER-request.ambermd.org
>
> with the word `help' in the subject or body (don't include the
> quotes), and you will get back a message with instructions.
>
> You must know your password to change your options (including changing
> the password, itself) or to unsubscribe. It is:
>
> omozkote
>
> Normally, Mailman will remind you of your ambermd.org mailing list
> passwords once every month, although you can disable this if you
> prefer. This reminder will also include instructions on how to
> unsubscribe or change your account
options. There is also a button on
> your options page that will email your current password to you.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jan 12 2011 - 10:00:04 PST
