Hi all, <br><br>I have detected that preference in reading forcefield files in Gromacs 4.5 has probably been changed from Gromacs 4.0.x and older. <br>In older gromacs, when there was forcefield with modification present in my working directory, then it was read preferentially, but now it seems that forcefield is primarily read from /share/top directory - Am I right?<br>
<br>In 4.5.2 I have tried to have modified gromos53a6.ff in my working directory, but the modification was not used by gromacs.<br><br>The only way around was to rename the files in any of these manners: <br><br>1) directory to gromos53a6b.ff and <br>
forcefield.itp therein to have include gromos53a6b.ff/ffnonbonded.itp and gromos53a6b.ff/ffbonded.itp <br>and point md.top to gromos53a6b.ff/forcefield.itp<br><br>or <br>2) simply copy all files from ff directory to root and mention them in md.top (forcefield.itp has to be changed afterwards)<br clear="all">
<br>However both of these modifications are rather messy. <br>-- <br>Zdraví skoro zdravý<br>Karel "Krápník" Berka<br><br>****************************************************************<br>RNDr. Karel Berka, Ph.D.<br>
Palacký University in Olomouc<br>Faculty of Science<br>Department of Physical Chemistry<br>tř. 17. listopadu 1192/12<br>771 46 Olomouc<br>tel: +420-585634769 <br>fax: +420-585634769<br>e-mail: <a href="mailto:karel.berka@upol.cz">karel.berka@upol.cz</a><br>
<br>****************************************************************<br>