[gmx-users] Re: Gromacs/CPMD QM/MM example

[Pradip K Biswas]

Hi Steven,

Thanks for your message. The 'CAPPING' flag for additional hydrogen atoms is a feature of Gromos/CPMD interface and is not persuaded in Gromacs/CPMD. Sorry about that.

regards,
Pradip.

-----Steven Kirk <[EMAIL PROTECTED]> wrote: -----

To: [EMAIL PROTECTED]
From: Steven Kirk <[EMAIL PROTECTED]>
Date: 11/14/2006 07:21AM
Subject: Gromacs/CPMD QM/MM example

Hello,

I have downloaded and compiled your excellent modified GROMACS code,
interfacing with CPMD, to investigate QM/MM method, and have looked at
the various example systems provided on your web page.

Do you have any example systems for a QM/MM calculation where CAPPING
atoms are used (i.e. the keyword CAPPING exists in the CPMD input)?

Many thanks in advance,
Steve Kirk

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