the NTWR variable controls how often to write the restart file.
what value of ntwr did you use?
also you should use a file editor to check the restart file and see if
it looks normal. The format is described on the amber we page.
priya priya wrote:
> Dear
>
> I am doing the first stage of the simulation on 42 residue peptide at
> 325 K. Running 50 ns of simulation at 325 K in 10 stages of 5 ns each.
>
> Input file reads as follows:
> Stage 2 equilibration 1 0-5ns &cntrl imin=0, irest=1, ntx=5, nstlim=2500000, dt=0.002, ntc=2, ntf=2, ntt=1, tautp=0.5, tempi=325.0, temp0=325.0, ntpr=500, ntwx=500, ntb=0, igb=1, cut=999.,rgbmax=999. /
> The commannd used for running simulation is
> $AMBERHOME/exe/sander -O -i equil.in -p TC5b.prmtop -c heat7.rst -r equil1.rst -o equil1.out -x equil1.mdcrd
> first step run well for 5 days but the rst file is not complete. when i run the next step of 5ns it gives an error as
> forrtl: severe (64): input conversion error, unit 9, file /usr/local/amber8/exe/equil1.rst
> so now i am
> unable to proceed further will be somebody guide me.
> With Regards
> Priya Anand
> Department of Biophysics
> Panjab University
> Chandigarh.
>
> ------------------------------------------------------------------------
> Here's a new way to find what you're looking for - Yahoo! Answers
> <http://us.rd.yahoo.com/mail/in/yanswers/*http://in.answers.yahoo.com/>
> Send FREE SMS to your friend's mobile from Yahoo! Messenger Version 8.
> Get it NOW
> <http://in.rd.yahoo.com/mail/in/messengertagline/*http://in.messenger.yahoo.com>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Aug 23 2006 - 06:07:09 PDT
