hi, Actualy in the same directory and there are files with .hdb .atp extensions, but the problem is that i am yet to know how to get those files which I am missing? thanks sarbani
On Thu, 17 Jan 2008 Justin A.Lemkul wrote : >Take a look at the other force field files in the same directory. What files >are there (.rtp, .atp, .hdb, etc)? You are still missing a lot of files. >Search the mailing list archive for charmm; I recall seeing a few posts >regarding where to download the necessary components, but I have never used >them so I can't help much more than that. > >-Justin > >Quoting sarbani chattopadhyay <[EMAIL PROTECTED]>: > > > hi, > > I am trying to run gromacs using charmm force field. > > I run the perl program convert_charmm_to_gromacs.pl on the charmm force > > field input > > file. > > the following 2 files were generated > > ffcharmmbon.itp > > ffcharmmnb.itp > > these were added to "/usr/local/gromacs/share/gromacs/top" and GMXLIB path > > was set as > > "export GMXLIB=/usr/local/gromacs/share/gromacs/top" > > > > the 'pdb2gmx' command was run using the command: > > "pdb2gmx -f 1aoc-PPF.pdb -ff charmm -ignh -ter" > > but the following error message is coming > > "Library file ffcharmm.rtp not found in current dir nor in your GMXLIB > > path." > > > > Please help to solve this problem. > > > > thanks in advance. > > > > > > > >======================================== > >Justin A. Lemkul >Graduate Research Assistant >Department of Biochemistry >Virginia Tech >Blacksburg, VA >[EMAIL PROTECTED] | (540) 231-9080 >http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ > >========================================
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