Mark Abraham wrote:
Hi,
g_sas for determining solvent accessible area requires a .tpr file as
input, presumably to extract the charges in order to determine whether
atoms are hydrophobic or hydrophilic. However the -f_index option allows
a .ndx file to make this assignment. Thus it seems to me that these
options should be mutually exclusive (if there's no other function of
the .tpr file), or at least the .tpr should be optional if -f_index is
used.
Am I missing something here?
The f_index overrides info from the tpr file but tpr is necessary for
atom types (although that info could be taken from a pdb file as well).
Mark
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the www
interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
