[gmx-users] error while running Energy minimisatio mdrun

nts converged to machine precision in 40 steps, but did not reach the requested Fmax < 1000. Potential Energy = -7.5853375e+06 Maximum force = 1.5037954e+03 on atom 13171 Norm of force = 3.1627979e+04 how can i overcome this problem.Can anyone help me Thanking you Santos

[gmx-users] Re: problem while running grompp Pocition restrined dynamics

Warning: 1-4 interaction between 1124 and 1137 at distance 1.973 which is larger than the 1-4 table size 1.000 nm i got this warning while running the simulation how could i increase it On 4/12/06, santosh naik <[EMAIL PROTECTED]> wrote: > 7/out7.gro is the out put of mdrun i have r

[gmx-users] Re: problem while running grompp Pocition restrined dynamics

pl = berendsen > > tau_t = 0.1 0.1 0.1 0.1 > > tc_grps = protein IN4 sol Cl- > > ref_t = 300 300 300 300 > > ; Pressure coupling is on > > Pcoupl = berendsen > > pc

[gmx-users] Re: problem while running grompp Pocition restrined dynamics

no i have given the right path only even i have checked the top file 2 do that first md run can make any harmful changes in top file On 4/12/06, Mark Abraham <[EMAIL PROTECTED]> wrote: > santosh naik wrote: > > hi guys > > i am working with the spider toxin protein and

[gmx-users] problem while running grompp Pocition restrined dynamics

s in coordinate file (7/out7.gro, 7485) does not match topology (1/out1.top, 0) can any one help me over this issue Thanking you Santosh Naik ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please d

[gmx-users] problem while running grompp Pocition restrined dynamics

-c 7/out7.gro -p 1/out1.top -o 8/out8.tpr here i got he error Fatal error: number of coordinates in coordinate file (7/out7.gro, 7485) does not match topology (1/out1.top, 0) can any one help me over this issue Thanking you Santosh Naik ___

[gmx-users] hi

hi today i have tried to run the position restrained dynamics using my tpr file grompp -f pr.mdp -c 7/trp_b4pr.gro -p 1/trp.top -o 8/trp_pr.tpr But its showing the error Fatal error: number of coordinates in coordinate file (7/trp_b4pr.gro, 14580) does not match topology (1/trp.top,

[gmx-users] Hi

help me over this here i have attatched my out6.gro file and the top file Thanking you Santosh Naik ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the

[gmx-users] hi

using the itp file of collected archieve archieve and put them in editconf and genbox. but when i run the grompp it shows the error like the atom CR61 was not found can anyone help me over this thanking you santosh naik ___ gmx-users mailing list

[gmx-users] Facing errors while running grompp

of one atoms what should i do? can any one help me here? thanking you santosh naik ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use th

[gmx-users] hi

will help me to solve my problem?   thanking you santosh naik ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send