[gmx-users] Re: gmx-users Digest, Vol 45, Issue 29

: "Justin A. Lemkul" <[EMAIL PROTECTED]> Subject: Re: [gmx-users] Generating topology file for a molecule (FNP) not in the gromacs library. To: Discussion list for GROMACS users Message-ID: <[EMAIL PROTECTED]> Content-Type: text/plain; charset=ISO-8859-1 Quoting Mufaddal

[gmx-users] about details of the topology file.

OP4 Similarly here the 6th and 8th columns give the values of the dihedrals but i dont understand what the 7th and 9th column signify. Cheers, Mufaddal Soni. - Never miss a thing. Make Yahoo your homepage

[gmx-users] Generating topology file for a molecule (FNP) not in the gromacs library.

Dear users, I am working with PTP1B protein. Recently I tried to run it in gromacs along with an inhibitor {[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN- 2-YL]-DIFLUORO-METHYL}-PHOSPHONIC ACID[FNP in short]. The problem is that gromacs does not recognize FNP and hence I am no