Re: [gmx-users] .mtx file

Nilesh Dhumal wrote: Hello Justin, I am using Gromacs 4.0.5 version. I am getting the same error without specifying -o option. You could try upgrading to 4.0.7, but I don't know if there have been any changes in the code that would affect this behavior. Otherwise, submit a bugzilla. -Jus

Re: [gmx-users] .mtx file

Hello Justin, I am using Gromacs 4.0.5 version. I am getting the same error without specifying -o option. Nilesh On Thu, April 22, 2010 5:07 pm, Justin A. Lemkul wrote: > > > Nilesh Dhumal wrote: > >> Hello Justin >> >> >> In manual (Manual-4.0) and g_nmens -h (help), the extension of output

Re: [gmx-users] .mtx file

Nilesh Dhumal wrote: Hello Justin In manual (Manual-4.0) and g_nmens -h (help), the extension of output file is .xtc. If I use the default output file name still I am getting the same error. I know what the help information says, I was just trying to clarify if what you had shown was actu

Re: [gmx-users] .mtx file

Hello Justin In manual (Manual-4.0) and g_nmens -h (help), the extension of output file is .xtc. If I use the default output file name still I am getting the same error. Nilesh On Thu, April 22, 2010 4:01 pm, Justin A. Lemkul wrote: > > > Nilesh Dhumal wrote: > >> Hello Justin, >> I could genr

Re: [gmx-users] .mtx file

Nilesh Dhumal wrote: Hello Justin, I could genrate the .mtx file. I followed following steps. g_nmeig -f test.mtx -s 1.tpr -of eigenfreq.xvg -v test1.trr g_nmtraj -s 1.tpr -v test1.trr -o test.xtc g_anaeig -v test1.trr -f test.xtc -s 1.tpr -eig eigenval.xvg and g_nmens -v test1.trr -e e

Re: [gmx-users] .mtx file

Hello Justin, I could genrate the .mtx file. I followed following steps. g_nmeig -f test.mtx -s 1.tpr -of eigenfreq.xvg -v test1.trr g_nmtraj -s 1.tpr -v test1.trr -o test.xtc g_anaeig -v test1.trr -f test.xtc -s 1.tpr -eig eigenval.xvg and g_nmens -v test1.trr -e eigenval.xvg -n test.ndx -

Re: [gmx-users] .mtx file

Nilesh Dhumal wrote: Hello, I am trying to calculate the normal mode analysis for ionic liquids. I could do energy minimzation. I could not get .mtx file for further analysis to get normal modes. THis is my energy minimization file define = -DFLEXIBLE constraints

[gmx-users] .mtx file

Hello, I am trying to calculate the normal mode analysis for ionic liquids. I could do energy minimzation. I could not get .mtx file for further analysis to get normal modes. THis is my energy minimization file define = -DFLEXIBLE constraints = none integrator