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

Ing. Vojtech Spiwok Vojtech.Spiwok at vscht.cz
Mon Jun 14 09:21:34 CEST 2004

>  I am a graduate student in Zhe Jiang university.
>  I  use the PRODRG to convert a small molecular contained the sulphonic
>the PRODRG won't add the hydrogen to the oxgen of sulphnate group, even if
>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
> tanks

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

Vojtech Spiwok

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