gsmith1 at rediffmail.com
Tue Apr 20 11:23:00 CEST 2004
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dear gromacs users ,
Iam a very new user to gromacs.I use gromacs-3.2.1.I followed the exact steps given in getting started.html for speptide.I have completed simulation of a protein for 2ns.I want to continue(extend) the simulation for another 3ns and change tautp =1.0 in the mdp file now.From archive mails i learned that tpbconv should be used as,
I got these outputs from first 2ns run run1.gro, run1.trr,run1.edr.but
Iam confused which .tpr file i should use?
1.Can I use the .tpr (created using grompp with afterminim.gro) for mdrun (first 2ns) or should i use run1.gro file of just finished output of mdrun for 2ns for grompp ,change timesteps,other options ,create a new.tpr and then use this .tpr for tpbconv as ,
*tpbconv -f run1.trr -s new.tpr -e run1.edr -o restart.tpr -extend 3000
*mdrun -v -s restart.tpr -o -e
Iam confused to which tpr should i use.please anyone tell whats exact protocol.thanks -smith
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