Re: [gmx-users] data.xvg for g_kinetics ?

On 2010-09-24 23.31, Justin A. Lemkul wrote: feng chen wrote: Hi gromacs user, We recently ran in this problem when try to analyise our REMD trajectories. g_kinetics module will be used for such kinda analysis, however it looks like we need provide 2 xvgs file as input. The temp.xvg we can

[gmx-users] CHARMM - gromacs epsilon and sigma conversiion

Thank you !!! Jianhui Stefane -- Message: 5 Date: Fri, 24 Sep 2010 14:18:25 -0600 From: Jianhui Tian jianhuit...@gmail.com Subject: [gmx-users] CHARMM - gromacs epsilon and sigma conversiion To: gmx-users@gromacs.org Message-ID:

[gmx-users] reg linking mopacs and gromac library

Dear gromacs user, thanks in advance i have successfully install QM/MM version of MOPAC/Gromacs ./configure --disable-float  --without-qmmm-mopac CPPFLAGS=-DUSE_MOPAC LIBS=-lmopac LDFLAGS=-L/usr/local/lib but when i i use ./mdrun tools of gromacs it says as

Re: [gmx-users] reg linking mopacs and gromac library

vidhya sankar wrote: Dear gromacs user, thanks in advance i have successfully install QM/MM version of MOPAC/Gromacs ./configure --disable-float --without-qmmm-mopac CPPFLAGS=-DUSE_MOPAC You're explicitly specifying --without-qmmm-mopac, so you're not

[gmx-users] A common error Atom O11 in residue bDM 1 was not found in rtp entry

Dear all, I have a very common problem when I try to convert a pdb file to a gro file with the following command. I use charmm27ff and gmx4.5.1. pdb2gmx_mpi -f 1-bDM.pdb -o 1-bDM.gro -p 1-bDM.top -chargegrp I obtain the following commun error : Atom O11 in residue bDM 1 was not found

Re: [gmx-users] A common error Atom O11 in residue bDM 1 was not found in rtp entry

ABEL Stephane 175950 wrote: Dear all, I have a very common problem when I try to convert a pdb file to a gro file with the following command. I use charmm27ff and gmx4.5.1. pdb2gmx_mpi -f 1-bDM.pdb -o 1-bDM.gro -p 1-bDM.top -chargegrp I obtain the following commun error : Atom O11 in