[gmx-users] ATP and ADP topologies for the OPLS force field

[TJ Piggot]

Hi I sent this email a few weeks ago and have had no replies yet I hope 
that someone will be able to help this time.

I am trying to construct ATP and ADP topology files for use with the opls
force field. I have previously been able to do this for the ffG43a1 force
field using prodrg.

However prodrg does not produce output files for use with the opls force
field. I have tried to change the prodrg output files (.itp) for ADP and
ADP but the problem is that there is not enough atoms as the individual
hydrogens are not defined.

Can i change this .itp to include the hydrogens and if so what values do i
need to use for the charges and masses of these new atoms ?

Also if anyone has already constructed these topology files and could send
them to me i would be very grateful.

Thanks in advance

Tom Piggot

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TJ Piggot
t.piggot at bristol.ac.uk
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