[gmx-users] RE: PRODRG don't add hydrogen to sulphonate?

[Ing. Vojtech Spiwok]

>hi
>  I am a graduate student in Zhe Jiang university.
>  I  use the PRODRG to convert a small molecular contained the sulphonic
acid,
>but
>the PRODRG won't add the hydrogen to the oxgen of sulphnate group, even if
I
>add the hydrogen to the oxgen,the PRODRG will delete it.
>   I want to know the reason and expect somebody can help me solve this
>problem
> tanks

Try to add
ADDHYD atomname
to imput (see FAQs of PRODRUG). Note that charges could be incorect.

Vojtech Spiwok