Hi David,
Thank you so much for your help!
~Surma Talapatra
On Wed, 12 Jan 2011 13:25:46 -0500, "David A. Case"
<case.biomaps.rutgers.edu> wrote:
> On Wed, Jan 12, 2011, tsurma.umich.edu wrote:
>
>> 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
>
> This means that prmchk doesn't know how to create a force field for H
> bonded
> to Cl. You will have to edit that line to put in the correct parameters
> yourself (e.g. from Herzberg's book).
>
>> NONBON
>> ha 1.4590 0.0150
>> cl 1.9480 0.2650
>
> You should also think about whether the above values are correct or not.
> Antechamber was designed for "organic" molecules, and it is unlikely that
> what
> it comes up with for HCl is optimal. See if there are some literature
> values
> around, and just edit the frcmod file above.
>
> ..good luck...dac
>
>
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Received on Wed Jan 12 2011 - 11:00:03 PST
