Lei, I think I saw this question on the list before, which means you probably didn't get a response. It is in general probably a bad idea to send exactly the same e-mail twice, as the fact that it didn't get a response the first time usually means you've phrased it in such a way that people find it difficult/uninteresting to answer. However, I'll give it a shot.
I haven't the foggiest idea as to the right answer to your question, but my suggestion would be that you read the literature on G43a1 and G43b1. Presumably each of them has certain differences and might be expected to perform well in different situations. From that literature, you can find out what the major differences are, and then you can get an idea of which would be most appropriate for what you are trying to do. I'm not sure what you mean by choosing "infinite distances" for the electrostatic interactions. David On 5/5/06, Lei Zhou <[EMAIL PROTECTED]> wrote:
Dear Gmx-users, I have questions about energy minimization in vacuum. Since there are two force fields available, G43a1 and G43b1, should I use G43b1 for energy minimization in vacuum? What are the major difference between these two force fields? In one previous paper (Amadei et al, 1999), a layer of water molecules were added to the surface of protein to get a closer to nature description of the protein for NM analysis. In this case (protein with a layer of water), which force field should I use for energy minimization, G43a1 or G43b1? For the electrostatic interaction, I choose cut-off and infinite distances. Is this acceptable, comparing to the treatment with a distance-dependent dielectric constant? Thank you for the help. Lei Zhou Columbia University _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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