>
>
>>
>> Hello,
>>
>> I'm running a MD simulation, using the follow mdin:
>>
>> &cntrl
>> imin=0, irest=1, ntx=5,
>> ntxo=1, ntpr=1000, ntwr=1000, ntwx=1000, ntwe=1000,
>> cut=10., iwrap=1,
>> nstlim=1000000, dt=0.001,
>> ntf=2, ntc=2, tol=0.0005,
>> ntb=1, ntp=0,
>> ntt=1,
>> nscm=100,
>> tempi=305, temp0=305,
>> &end
>>
>> In some steps of dynamics de mdout says vlimit = 20 and in others
>> vlimit = -1. What's the meaning of "-1" ?
>>
>> Molecular dynamics:
>> nstlim = 1000000, nscm = 100, nrespa = 1
>> t = 0.00000, dt = 0.00100, vlimit = 20.00000
>>
>> Molecular dynamics:
>> nstlim = 1000000, nscm = 100, nrespa = 1
>> t = 0.00000, dt = 0.00100, vlimit = -1.00000
>>
>> Thanks,
>>
>> Ramon
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 26 2012 - 07:30:02 PDT
