[gmx-users] Read .xtc files via perl

Dear GROMACS users, Does anyone know if there is some xdr library that allow to read .xtc trajectories via perl? I'm trying to write a perl script to loop over .xtc trajectories and so far I found only ways to read them in fortran. Thank you in advance for your help. Rodney Versace ___

[gmx-users] butane-parameters

Hi Everybody: I am trying to perform a MD simulation of n-butane. But I cannot find the gromacs paramaters for it. In the 2005 paper from Lange about Flooding in GROMACS (J.Comp.Chem 21:1693.2006), the authors performed this simulation before using the ffgmx united atom force field. But I canno

Re: [gmx-users] pull code absolute reference artifacts

Hi Justin: 1) EXTREMELY IMPORTANT: I already know of 1 person, but is anyone alergic to either Iodine or Chlorine? No, I am not alergic to those compounds. The only thing that I am alergic is Penicillin and Ampicilin. 2) Any other medical problems? No 3) An Emergency contact person. Fernand

[gmx-users] Pull code using two reaction coordinates??

Hello everybody: I am trying to perform some PMF calculations using the pull code with a spring (umbrella sampling) but using two reaction coordinates (E1 and E2) between four different groups (r1,r2,r3 and r4). All the examples and tutorials that I found so far on the web, only mention PMF cal

[gmx-users] Cannot link gmx4.0.1 to openmpi

Hi everybody: After I compiled and installed the update gmx4.0.1 using the cvs. I get the following message when i tried to link it with openmpi: configure: error: Cannot compile and link MPI code with mpicc mpicc: error while loading shared libraries: libimf.so: cannot open shared object file: