<br><br>Hi <br>How can I calculate the SASA for each residue ?<br>From Manual => "The program will ask for a group for the surface calculation
and a group for the output."<br><br><br><br>When I issue the command => g_sas -f abc.gro -s abc.tpr -n Residue1.ndx -o SASA.xvg <br>=> Gromacs will pick Residue1.ndx as both a group for the surface calculation
and a group for the output.<br><br><br><br>
When I issue the command => g_sas -f abc.gro -s abc.tpr -n Residue1.ndx -n protein.ndx -o SASA.xvg <br>=> Gromacs will show => Fatal error:Double command line argument -n<br><br><br><br>I want protein.ndx as a group for the surface calculation and Residue1.ndx as a group for the output.<br>
How to do fix the problem ?<br><br>Thank you<br>Lin<br><br><br><br><br><br><br><br><br><br><br>Group 0 ( System) has 20659 elements<br>Group 1 ( Protein) has 1321 elements<br>Group 2 ( Protein-H) has 1001 elements<br>
Group 3 ( C-alpha) has 129 elements<br>Group 4 ( Backbone) has 387 elements<br>Group 5 ( MainChain) has 517 elements<br>Group 6 (MainChain+Cb) has 634 elements<br>Group 7 ( MainChain+H) has 646 elements<br>
Group 8 ( SideChain) has 675 elements<br>Group 9 ( SideChain-H) has 484 elements<br>Group 10 ( Prot-Masses) has 1321 elements<br>Group 11 ( Non-Protein) has 19338 elements<br>Group 12 ( azo) has 330 elements<br>
Group 13 ( SOL) has 19008 elements<br>Group 14 ( Other) has 19338 elements<br><br><br><br>