<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">You need full precision coordinates (i.e. trr and not xtc) for an accurate restart. You might be able to bodge it with the use of trjconv/trjcat or something to make a "pretend" trr with coordinates and velocities, but I wouldn't count on it.</DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">Oh, and a restart file is a tpr, not a gro. Making a .gro file is easy - see manual page on trjconv. The manual is useful.<BR><BR></DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">----- Original Message ----<BR>From: Myunggi Yi <myunggi@gmail.com><BR>To: Discussion list for GROMACS users <gmx-users@gromacs.org><BR>Sent: Friday, November 30, 2007 3:54:17 PM<BR>Subject: Re: [gmx-users] Recover velocity from trr file and coordinates from xtc file<BR><BR>Thank you for your help.<BR>However, I can't understand how to generate gro file from trr and xtc files.<BR>I'm sorry. I'm a beginner.<BR><BR>Would you let me know exact command? or where can I find?<BR><BR>Again, I saved <B style="COLOR: rgb(255,0,0)">velocity only in trr</B> file, and I have xtc file (only coordinates).<BR>I have edr file also.<BR><BR>I found the following to make the restart file (gro file).<BR><BR>tpbconv -s eq5.tpr -f eq5.trr -e eq5.edr -o eq6.tpr -time 6870.000<BR><BR>Since I have velocity only in the trr file, I can't apply this.<BR><BR>Any idea?<BR><BR><BR><BR><BR>On
Nov 29, 2007 11:17 AM, Alan Dodd <<A href="mailto:anoddlad@yahoo.com" target=_blank rel=nofollow ymailto="mailto:anoddlad@yahoo.com"> anoddlad@yahoo.com</A>> wrote:<BR>> <A href="http://wiki.gromacs.org/index.php/Doing_Restarts" target=_blank rel=nofollow>http://wiki.gromacs.org/index.php/Doing_Restarts</A><BR>> <BR>> You can make a gro with what you have. You *may* be able to continue your run properly. Read the above link. <BR>> <BR>> <BR>> ----- Original Message ----<BR>> From: Myunggi Yi <<A href="mailto:myunggi@gmail.com" target=_blank rel=nofollow ymailto="mailto:myunggi@gmail.com">myunggi@gmail.com</A>><BR>> To: <A href="mailto:gmx-users@gromacs.org" target=_blank rel=nofollow ymailto="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A> <BR>> Sent: Thursday, November 29, 2007 4:06:06 PM<BR>> Subject: [gmx-users] Recover velocity from trr file and coordinates from xtc file<BR>> <BR>>
Dear Gmx users,<BR>> <BR>> Can I make a gro file (restart file) from trr (I saved only velocities) <BR>> and xtc file (which has the coordinates)?<BR>> If I can, how can I do this job?<BR>> I'm a beginner.<BR>> <BR>> Have a nice day.<BR>> <BR>> <BR>> <BR>> --<BR>> Best wishes,<BR>> <BR>> MYUNGGI YI<BR>> ==================================<BR>> KLB 419<BR>> Institute of Molecular Biophysics<BR>> Florida State University<BR>> Tallahassee, FL 32306<BR>> <BR>> Office: (850) 645-1334 <BR>> <A href="http://www.scs.fsu.edu/~myunggi" target=_blank rel=nofollow>http://www.scs.fsu.edu/~myunggi</A><BR>> _______________________________________________<BR>> gmx-users mailing list <A href="mailto:gmx-users@gromacs.org" target=_blank rel=nofollow ymailto="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org </A><BR>> <A href="http://www.gromacs.org/mailman/listinfo/gmx-users"
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<BR><BR><BR><BR>-- <BR>Best wishes,<BR><BR>MYUNGGI YI<BR>==================================<BR>KLB 419<BR>Institute of Molecular Biophysics<BR>Florida State University<BR>Tallahassee, FL 32306<BR><BR>Office: (850) 645-1334<BR><A href="http://www.scs.fsu.edu/~myunggi" target=_blank rel=nofollow>http://www.scs.fsu.edu/~myunggi</A><BR><!-- kill -->
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