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<DIV><FONT face=Arial size=2>Dear Gromacs Colleagues:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>After 10 ns run, I got a 3.2 G *.trr file, I
want to restart the run for another 10ns, I met the following
problems:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>1) if I use "tpbconv" , it needs to read the full
precision trajectory files, but the generated *.trr file is too large, the
system can not recognize this file. Although I write out the *.xtc file, but
*.xtc file has only the coordinate info, not velocity info, seems not proper for
the input file for "tpbconv" for the restart purpose</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>2) if I use "grompp", there is the -c option,
it read in the Generic structure. My quesiton is although when I write *.gro
file, I write out both the coordinate and velocity info, so when using -c option
to read the *.gro, it will also read into the velocity info? For the
restart purpose, I still need to use "-t " option to read into the starting
coordinate and velocity info for restart purpose, right?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>3) With "grompp", the manual said: starting
coodinates can be read from trajectory with "-t" option, but it need to read the
" *.trr" file. This again meet the large *.trr file issue.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>So, I am wondering someone can give me some
suggestion about how to handle the restart issue after 10ns or longer
runs?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thank you very much,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Yuhua</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
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