[gmx-users] Re: [gmx-developers] RE: gmx-developers digest, Vol 1 #214 - 3 msgs
David van der Spoel
spoel at xray.bmc.uu.se
Thu Aug 28 13:14:02 CEST 2003
On Thu, 2003-08-28 at 13:09, Lakshmi Padmavathi wrote:
> Dear gromacs develepors,
> I wopuld like to use bacterio chlorophyll in my simulations. So I would
> like to create an itp file (as building block).
> How can I know the charges and charge groups?
> How can I know the improper dihedrals.
> I will be very much thankful to you for answering my questions.
this is more of a gmx-users question. I'll forward the result there.
Is this covalently linked to the protein? If not you can use the prodrg
server to make a topology. Otherwise you have to make an rtp entry.
Charges you have to generate yourself in some way.
> Thank you
> Best regards,
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Dr. David van der Spoel, Dept. of Cell & Mol. Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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