<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><BR><DIV><DIV>7 feb 2007 kl. 12.48 skrev sangeeta kundu:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV><STRONG><FONT face="times new roman" size="3">Dear Sir,</FONT></STRONG></DIV> <DIV><STRONG><FONT face="Times New Roman" size="3"></FONT></STRONG> </DIV> <DIV><STRONG><FONT face="times new roman" size="3"> I am facing one problem, I gave the MD run of a protein of approximately 70 residues for 10ns, after 1 ns run part of protein was getting out of the waterbox and at the end of 10 ns I found that almost half of the protein was coming out of the waterbox, I gave the simulation under NPT condition at 46C and 1BAR pressure, I used 43a1 force field and spc water.</FONT></STRONG></DIV> </BLOCKQUOTE><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Why would this be a problem? Proteins do diffuse you know. And since you have pbc the protein cannot really leave the waterbox.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>/Erik</DIV><BR><BLOCKQUOTE type="cite"><DIV> </DIV> <DIV><STRONG><FONT face="Times New Roman" size="3">This is my md.mdp file</FONT></STRONG></DIV> <DIV><STRONG><FONT face="Times New Roman"></FONT></STRONG> </DIV> <DIV><STRONG><FONT face="Times New Roman"> <FONT color="#7f007f" size="3">title = Yo<BR>cpp = /usr/bin/cpp<BR>constraints = all-bonds<BR>integrator = md<BR>dt = 0.002 ; ps !<BR>nsteps = 5000000 ; total 10 ns.<BR>nstcomm = 1<BR>nstxout = 250<BR>nstvout = 1000<BR>nstfout = 0<BR>nstlog = 100<BR>nstenergy = 100<BR>nstlist = 10<BR>ns_type = grid<BR>pbc = xyz<BR>coulombtype = PME<BR>rlist = 0.9<BR>rcoulomb = 0.9<BR>rvdw = 0.9<BR>fourierspacing = 0.12<BR>pme_order = 4<BR>ewald_rtol = 1e-5<BR>; Berendsen temperature coupling is on in two groups<BR>Tcoupl = berendsen<BR>tc-grps = Protein SOL<BR>tau_t = 0.1 0.1<BR>ref_t = 319 319<BR>; Energy monitoring<BR>energygrps = Protein SOL<BR>; Isotropic pressure coupling is now on<BR>Pcoupl = berendsen<BR>Pcoupltype = isotropic<BR>tau_p = 0.5<BR>compressibility = 4.5e-5<BR>ref_p = 1.0<BR>; Generate velocites is off at 300 K.<BR>gen_vel = no<BR>gen_temp = 319.0<BR>gen_seed = 173529<BR></FONT></FONT></STRONG></DIV> <DIV><STRONG><FONT face="Times New Roman" size="3">I used the 43a1 force field, and prepared the water box by the commands </FONT></STRONG></DIV> <DIV><STRONG><FONT face="Times New Roman" color="#007f40" size="3">editconf -bt triclinic -f conf.pdb -o box.pdb -c -d 1.0 </FONT></STRONG></DIV> <DIV><STRONG><FONT face="Times New Roman" color="#007f40" size="3">genbox -cp box.pdb -cs spc216 -o water.pdb -p topol.top</FONT></STRONG></DIV> <DIV><STRONG><FONT face="Times New Roman" color="#007f40" size="3"></FONT></STRONG> </DIV> <DIV><STRONG><FONT face="Times New Roman" color="#007f40" size="3"><FONT color="#000000">But I wonder that</FONT> </FONT><FONT face="times new roman"> <FONT size="3">while executing the command</FONT></FONT></STRONG><FONT size="3"> </FONT></DIV> <DIV><FONT color="#007f40"><FONT size="3"><STRONG><FONT face="times new roman">grompp -f em.mdp -c water.pdb -p topol.top -o em.tpr</FONT></STRONG> </FONT></FONT></DIV> <DIV><FONT color="#007f40" size="3"></FONT> </DIV> <DIV><FONT color="#007f40"><FONT size="3"><FONT face="times new roman" color="#000000"><STRONG>it did not display any charge , so I did not add any counterion to my protein, in the subsequent steps em.pdb and pr.mdp files were produced and in both the cases the protein was almost in the centre of the box, while I took the snapshot after 1ns the protein was still at the centre , but after 1 ns it was coming to one corner of the box, and finally almost half of it was outside the box when I completed the run, I can not detect why it is coming outside the box?</STRONG></FONT></FONT></FONT></DIV> <DIV> </DIV> <DIV><FONT color="#007f40"><FONT size="3"><FONT face="times new roman" color="#000000"><STRONG>Where am I doing mistake? Another question is how can I understand that the simulation has been completed successfully?</STRONG></FONT></FONT></FONT></DIV> <DIV><FONT color="#007f40"><FONT size="3"><FONT face="times new roman" color="#000000"><STRONG>Please help.</STRONG></FONT></FONT></FONT></DIV> <DIV><FONT color="#007f40"><FONT size="3"><FONT face="times new roman" color="#000000"><STRONG>regards</STRONG></FONT></FONT></FONT></DIV> <DIV><FONT color="#007f40"><FONT size="3"><FONT face="times new roman" color="#000000"><STRONG>SANGEETA </STRONG></FONT></FONT></FONT></DIV> <DIV><STRONG><FONT face="Times New Roman" color="#007f7f" size="3"></FONT></STRONG> </DIV> <DIV><STRONG><FONT face="Times New Roman" size="3"></FONT></STRONG> </DIV> <DIV><STRONG><FONT face="Times New Roman" size="3"> </FONT></STRONG></DIV> <DIV> </DIV><DIV> <BR class="khtml-block-placeholder"></DIV><HR size="1"> Here’s a new way to find what you're looking for - <A href="http://us.rd.yahoo.com/mail/in/yanswers/*http://in.answers.yahoo.com/">Yahoo! 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