Re: [gmx-users] reg QM/MM mdrun error

2010-09-24 Thread Timo M.D. Graen
There is a page on how to compile mopac and gromacs to enable qm/mm simulations: http://www.gromacs.org/index.php?title=Download_%26_Installation/Installation_Instructions/compiling_QMMM as you seem to have all the dependencies now(?), you will have to modify and compile both mopac, as well as g

Re: [gmx-users] reg QM/MM mdrun error

2010-09-24 Thread vidhya sankar
orthfull reply --- On Wed, 22/9/10, Timo M.D. Graen wrote: From: Timo M.D. Graen Subject: Re: [gmx-users] reg QM/MM mdrun error To: "Discussion list for GROMACS users" Date: Wednesday, 22 September, 2010, 8:09 PM Did you try to run a pure QM job using MOPAC as well as running

Re: [gmx-users] reg QM/MM mdrun error

2010-09-22 Thread Timo M.D. Graen
Did you try to run a pure QM job using MOPAC as well as running a pure MD job using GROMACS? This might be a good start before trying to mix the two On 09/22/2010 04:25 PM, vidhya sankar wrote: THAHNKS for your reply when i trying with AM1/STO-3Gi got error as follows Program mdrun_d, VERSION

[gmx-users] reg QM/MM mdrun error

2010-09-22 Thread vidhya sankar
THAHNKS for your reply when  i trying with   AM1/STO-3Gi got error as follows Program mdrun_d, VERSION 4.0.7 Source code file: qmmm.c, line: 684 Fatal error: Semi-empirical QM only supported with Mopac is there is any installation problem in Mopac/gromacs?. i have

[gmx-users] REg QM/MM Mdrun error

2010-09-22 Thread vidhya sankar
Very very thank you sir; further when i run Mdrun after energy minimisatins by following command ./mdrun_d -s spep_em.tpr -o spep_em.trr -c spep_b4pr.gro -g em.log I got errror as follows i am using Mopac/gromacs intrface QM/MM calculation requested. there we go! Layer 0 nr of QM atoms 14 QMlevel: