[gmx-users] how to restart the simulation

where it was stop. Many regards Abdul Wadood, Research Scholar, Dr.Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Science, University of Karachi, Karachi-75720, Pakistan. Email:wadoodbiochem...@hotmail.com

[gmx-users] PMF

vace Many regards Abdul Wadood, Research Scholar, Dr.Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Science, University of Karachi, Karachi-75720, Pakistan. Email:wadoodbiochem...@hotmail.com

[gmx-users] pulling of ligand

have tried my best to solve the problem but not succeed. In the md_pull.mdp file I have given 1 for ligand and 0 for protein. If you kindly help me in this respect I will be very thankful to you. And your help will be highly appreciated. regards Abdul Wadood, Research Scholar, Dr.Panjwani Center

[gmx-users] Potential of mean force

peptide peptide complex. Now, I dont understand how to specify the reference group to pull the ligand. The complex structure is attached. Any kind of help in this regard will be highly appreciated. Many regards Abdul Wadood, Research Scholar, Dr.Panjwani Center for Molecular Medicine and Drug

[gmx-users] RE: gmx-users Digest, Vol 75, Issue 23

Dear gmx-usrs Thanks you all for you valuable suggestion. Unfortunately, the problem is still exist. I add the hydrogen to LEU2 but then the error come for the next amino acid. I also used the -ignh but the error was same. I dont understand one thing which is that when I used simply Pro instea

[gmx-users] RE: Parallel instalation: gmx-users Digest, Vol 74, Issue 76

user Aborting program ! 3: [0] Aborting program! 3: p4_error: latest msg from perror: No such file or directory Abdul Wadood, Research Scholar, Dr.Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Science, University of Ka

[gmx-users] Parallel instalation: gmx-users Digest, Vol 74, Issue 76

. Killed by signal 2. Killed by signal 2. Killed by signal 2. Killed by signal 2. Killed by signal 2. I dont know how to solve this problem. Any help in this respect will be by highly appreciated by our research group. Many regards Abdul Wadood, Research Scholar, Dr.Panjwani Center for

[gmx-users] Parallel installation

not executable, or is an erroneous argument to mpirun." I have search the problem on mailing list but I do not found satisfactory answer to solve my problem. If you kindly help me in this respect I will be very thankful to you. Your help will be highly appreciated by our research group.