[gmx-users] Reg error in dynamics

Dear friends, iam running protein-ligand dynamics.i got an error showing like this Program grompp, VERSION 4.5.5 Source code file: toppush.c, line: 1228 Fatal error: moleculetype CU1 is redefined For more information and tips for troubleshooting, please check the GROMACS website at http://www.gro

Re: [gmx-users] Reg error in dynamics

thanks for the reply On Sat, Feb 4, 2012 at 6:36 PM, Justin A. Lemkul wrote: > > > RAMYA NAGA wrote: > >> Dear friends, >> iam running protein-ligand dynamics.i got an error showing like this >> >> Program grompp, VERSION 4.5.5 >> Source code fil

[gmx-users] Reg fatal error

Dear friends, iam doing protein-ligand dynamics..iam getting the error like this Group Protein_JZ4 not found in index file. Group names must match either [moleculetype] names or custom index group names,in which case you must supply an index file to the '-n' option of grompp. please help me in th

[gmx-users] Error note

Dear friends, iam getting this note while doing pressure coupling of protein-ligand complex. can anybody help me how to handle this?? The largest charge group contains 11 atoms. Since atoms only see each other when the centers of geometry of the charge groups they belong to are within the cu

[gmx-users] Reg error

Dear friends, iam doing protein-ligand dynamics and i have completed everything.iam running for 2ns. After submitting to cluster,i am getting the error as File input/output error: Cannot rename checkpoint file; maybe you are out of quota? For more information and tips for troubleshooting, please c

[gmx-users] error

Dear friends, iam doing protein-ligand dynamics and i have completed everything.iam running for 2ns. After submitting to cluster,i am getting the error as File input/output error: Cannot rename checkpoint file; maybe you are out of quota? For more information and tips for troubleshooting, please c

[gmx-users] Reg final error

Dear friends, I am doing protein-ligand dynamics.i could complete all the steps of dynamics.But after submitting my job to cluster, i always get an error saying *Cannot rename checkpoint file.you may be out of quota * Is it the error related to my protein or its related to cluster???please let me