[gmx-users] high temperature

[mah maz]

Dear Justin,
Thank you very much for your answer. Cutoffs are not set by exact studies
and as you said they are arbitrary. Actually I don't know how to choose
them for my system. I have CNT in water not vacuo. I tried
rvdw=rcoulomb=rlist=0 but temperatures are still high. I studied the manual
but don't know how to set them. Have you got any ideas to help?
thanks!
Cheers

On Sun, Mar 1, 2015 at 8:55 PM, mah maz <mahmaz71 at gmail.com> wrote:

> Dear Chaban,
>
> Thank you very much. Could you please explain more about the problem and
> how I may fix it?
>
> Cheers
>
> On Sun, Mar 1, 2015 at 11:16 AM, mah maz <mahmaz71 at gmail.com> wrote:
>
>> Dear all,
>>
>> I have a CNT system. I have set the mdp file as follows, but the
>> temperature output is logically more than what I expected even in the
>> production step(around 500k). I have changed the mdp file several times but
>> it doesn't work. What are the possible causes of problem?
>> Thank you!
>> dt                  =  0.0001
>> tinit               =  0
>> nsteps              =  2000000
>> nstxout             =  1000
>> nstvout             =  1000
>> nstfout             =  0
>> nstlog              =  1000
>> nstenergy           =  1000
>> nstlist             =  5
>> ns_type             =  grid
>> rlist               =  0.9
>> coulombtype         =  cut-off
>> rcoulomb            = 0.9
>> rvdw                =  0.9
>> rvdw_switch         =  0.5
>> vdwtype             =  switch
>> pbc                 = no
>> integrator          = md-vv
>> Tcoupl              =  nose-hoover
>> tau_t               =  0.1
>> ref_t               =  300
>> tc_grps             = CNT
>> gen_temp            = 300
>> pcoupl               = no
>>
>>
>