User Tools

Site Tools


clustering_using_ptraj

#!/bin/bash

for i in `seq 0 1 1000`;do
echo “trajin name.md$i.rst” » trajin.in
done

echo “strip :WAT,:Na+,:CL-” » trajin.in
echo “center :1 mass origin” » trajin.in
echo “image origin center familiar” » trajin.in
echo “cluster out name representative pdb \ ” » trajin.in
echo “average pdb averagelinkage clusters 3 rms :1” » trajin.in
echo “go” » trajin.in

gunzip *.rst.gz
$AMBERHOME/bin/ptraj name.top trajin.in
gzip *.rst

clustering_using_ptraj.txt · Last modified: 2016/03/07 14:26 by root