[gmx-users] which files to correct?

Magnus Andersson magnus.andersson at chembio.chalmers.se
Tue Aug 2 17:32:13 CEST 2005


> On Tue, 2005-08-02 at 10:36 +0200, Magnus Andersson wrote:
>> Hi again,
>>
>> got a bit confused about which files to correct when adding an ion to FF
>> GROMOS96? I have the following files :
>>
>> ffG43a1.itp
>> ffG43a1.rtp
> - nothing
>
>> ffG43a1bon.itp
> - if there are bonds to the molecule things like bond lengths angles
> etc. should be added here
>> ffG43a1nb.itp
> - add nonbonded parameters here, check comparable force field data

Where can I get these from? Seems like data for F, Cl & Br is present but
not for I... First I will need the values for c6 and c12, followed by
nonbonded interactions to all other atom types. is there a simple way?

/Magnus


>> ions.itp
> - new definition for a molecular ion if necessary
>> vdwradii.dat
> - nothing impoartant
>> ffG43a1.hdb
> - nothing
>>
>> Which files shall I make corrections in and, if possible :), how?
>>
>> Greetings & thanks for earlier replies which helped a lot / Magnus
>> Andersson
>>
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> --
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,          75124 Uppsala, Sweden
> phone:  46 18 471 4205          fax: 46 18 511 755
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