[gmx-users] Topolgen

[Justin Lemkul]

On 8/18/19 8:44 AM, Bratin Kumar Das wrote:
> You can use mktop for that...otherwise acpype is also a good option

Indeed - TopolGen makes no effort whatsoever to actually parametrize a 
molecule. It uses known functional groups to try to assign atom types 
and charges. It relies on known species in OPLS-AA, which are primarily 
organic. PF6 will not be properly interpreted.

-Justin

> On Sun 18 Aug, 2019, 1:32 PM rakesh parida, <rakeshparida92 at gmail.com>
> wrote:
>
>> Dear Team,
>> I am new to gromacs software. I have been generating the topology file for
>> the PF6(anion) by using topolgen1.1 software (with the Perl program). The
>> software is generating the skeletal of the .itp file for PF(anion) but
>> there is no bonded parameter in that file. Please suggest me how to
>> generate a complete .itp file for a molecular system.
>> I am giving the .itp file for your reference, which has been generated by
>> topolgen1.1 software. please find it.
>>
>>
>> --
>> Rakesh Parida
>> Junior Research fellow
>> Department of chemistry,
>> National Institute of Technology, Rourkela
>> --
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-- 
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Justin A. Lemkul, Ph.D.
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