------- Start of forwarded message ------- Envelope-to: [email protected] Delivery-date: Mon, 08 Jul 2002 08:21:39 -0600 Date: Mon, 8 Jul 2002 14:22:29 GMT From: <[email protected]> To: [email protected] In-reply-to: <[email protected]> (message from Indira Shrivastava on Fri, 5 Jul 2002 15:43:00 -0400) Subject: Re: Xplor CC: [email protected] Content-Type: multipart/mixed; boundary="++----------20020708102227-068566595----------++"
Hi Indira-- Here's a script which adds unknown atoms given some known positions. I'l send the resulting pdb file separately. Charles - -- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 FAX: (301) 402-2867 rtf @TOPPAR:topallhdg_new.pro end evaluate ($kbbang = 500.0) evaluate ($kbbimp = 500.0) ! ! building-on sidechains, given known bb atoms (from pdb file only). ! ! to use: change the line with input.pdb appropriately. ! Output will be in out.pdb ! ! set constraints to only calculate necessary interactions ! (don't calc bb-bb interactions) ! don't make the improper interactions too strong: will torque bonds, angles ! ! to try: turn off vwd entirely in stage1! ! ! script based on Nilges et.al. script for random starting coords ! ! CDS 7/8/02 ! param @TOPPAR:parallhdg_new.pro end segment name=" " SETUP=TRUE chain LINK PEPP HEAD - * TAIL + PRO END { LINK to PRO } LINK PEPT HEAD - * TAIL + * END FIRSt PROP TAIL + PRO END { nter for PRO } FIRSt NTER TAIL + * END LAST CTER HEAD - * END SET ECHO=TRUE END coor @input.pdb end end delete select (name hd1 and resname his) end !remove all hydrogens! delete select (hydro) end write psf output=l.psf end param ! @TOPPAR:parallhdg_new.pro bond CP NH3 $kbon 1.473 ! CP - proline at N terminus angle CP CP NH3 $kang 103.2 ! CP - proline at N terminus angle HA CP NH3 $kang 109.5 ! CP - proline at N terminus angle CT NH3 CP $kang 112.0 ! CP - proline at N terminus improper HC HC CT CP 50.0 0 -70.0 ! N-term Pro improper HA HA CP NH3 $kchi 0 -70.874 ! CP methylene end coor @indira.pdb vector do (fbeta=10) (not known) {*Friction coefficient for MD heatbath.*} vector do (mass=100) (not known) {*Uniform heavy masses to speed*} vector do (fbeta=0) (known) {*Friction coefficient for MD heatbath.*} vector do (mass=0) (known) {*Uniform heavy masses to speed*} {*molecular dynamics. *} constraints fix (known) end vector do (vx = 0) (known) vector do (vy = 0) (known) vector do (vz = 0) (known) evaluate ($init_t = 1000 ) {* Initial simulated annealing temperature.*} vector do (vx = maxwell($init_t)) (attr mass>0) vector do (vy = maxwell($init_t)) (attr mass>0) vector do (vz = maxwell($init_t)) (attr mass>0) vector do (x=(random()-0.5)*20) (attr mass>0) vector do (y=(random()-0.5)*20) (attr mass>0) vector do (z=(random()-0.5)*20) (attr mass>0) !try bonds first flags exclude * include bond end constraints interaction (attr mass>0) (attr mass=0) interaction (attr mass>0) (attr mass>0) end !mini powell ! drop=1e5 ! nprint=1 ! tolg=1e-5 ! nstep=1000 !end flags exclude * include bond angle dihe cdihe impr vdw end !energy end !mini powell ! drop=1e5 ! nprint=1 ! tolg=1e-5 ! nstep=1000 !end evaluate ($kbon = 0.00005 ) {* Bonds. *} evaluate ($kang = 0.00005 ) {* Angles. *} evaluate ($timestep = 0.04) evaluate ($nstep = 100) !constraints ! interaction (all) (all) ! weights bond $kbon angl $kang impr $kimp vdw 0 elec 0 end !end !dynamics verlet ! nstep=5000 timestep=$timestep iasvel=current ! tcoupling=true tbath=$init_t nprint=50 iprfrq=0 !end while ($kbon < 0.01) loop stage1 evaluate ($kbon = min(0.25, $kbon * 1.25)) evaluate ($kang = $kbon) evaluate ($kimp = $kbon/10) noe scale * $knoe end !restraints dihed scale 0. end constraints interaction (attr mass>0) (attr mass=0) weights bond $kbon angl $kang impr $kimp vdw 5e-4 elec 0 end interaction (attr mass>0) (attr mass>0) weights bond $kbon angl $kang impr $kimp vdw 5e-4 elec 0 end end dynamics verlet nstep=$nstep timestep=$timestep iasvel=current tcoupling=true tbath=$init_t nprint=50 iprfrq=0 end end loop stage1 parameter {* Parameters for the repulsive energy term. *} nbonds repel=0.9 {* Initial value for repel - modified later. *} nbxmod=-3 {* Initial value for nbxmod - modified later. *} wmin=0.01 cutnb=4.5 ctonnb=2.99 ctofnb=3. tolerance=0.5 end end ! add vdw and slowly increase its weight parameter nbonds atom cutnb 100 tolerance 45 repel=1.2 rexp=2 irexp=2 rcon=1.0 nbxmod 4 end end flags exclude * include bond angle impr dihe cdihe vdw end constraints interaction (attr mass>0) (attr mass=0) weights bond $kbon angl $kang impr $kimp vdw 0.002 elec 0 end interaction (attr mass>0) (attr mass>0) weights bond $kbon angl $kang impr $kimp vdw 0.002 elec 0 end end dynamics verlet nstep=500 timestep=$timestep iasvel=current tcoupling=true tbath=$init_t nprint=50 iprfrq=0 end constraints interaction (attr mass>0) (attr mass=0) weights bond $kbon angl $kang impr $kimp vdw 0.005 elec 0 end interaction (attr mass>0) (attr mass>0) weights bond $kbon angl $kang impr $kimp vdw 0.005 elec 0 end end dynamics verlet nstep=500 timestep=$timestep iasvel=current tcoupling=true tbath=$init_t nprint=50 iprfrq=0 end constraints interaction (attr mass>0) (attr mass=0) weights bond $kbon angl $kang impr $kimp vdw 0.01 elec 0 end interaction (attr mass>0) (attr mass>0) weights bond $kbon angl $kang impr $kimp vdw 0.01 elec 0 end end dynamics verlet nstep=500 timestep=$timestep iasvel=current tcoupling=true tbath=$init_t nprint=50 iprfrq=0 end constraints interaction (attr mass>0) (attr mass=0) weights bond $kbon angl $kang impr $kimp vdw 0.5 elec 0 end interaction (attr mass>0) (attr mass>0) weights bond $kbon angl $kang impr $kimp vdw 0.5 elec 0 end end dynamics verlet nstep=500 timestep=$timestep iasvel=current tcoupling=true tbath=$init_t nprint=50 iprfrq=0 end !flags exclude * include bond angle end energy end mini powell drop=100 nprint=1 tolg=1e-5 nstep=10000 end constraints interaction (attr mass>0) (attr mass=0) weights bond $kbon angl $kang impr $kimp vdw 0.1 elec 0 end interaction (attr mass>0) (attr mass>0) weights bond $kbon angl $kang impr $kimp vdw 0.1 elec 0 end end mini powell drop=100 nprint=1 tolg=1e-5 nstep=10000 end write coord output=out.pdb end stop -=- MIME -=- This is a multi-part message in MIME format. --++----------20020708102227-068566595----------++ Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Indira-- Here's a script which adds unknown atoms given some known positions. I'l send the resulting pdb file separately. Charles -- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 FAX: (301) 402-2867 --++----------20020708102227-068566595----------++ Content-Type: application/octet-stream; name="indira.inp" Content-Transfer-Encoding: base64 cnRmIEBUT1BQQVI6dG9wYWxsaGRnX25ldy5wcm8gZW5kCgpldmFsdWF0ZSAoJGtiYmFuZyA9IDUw MC4wKQpldmFsdWF0ZSAoJGtiYmltcCA9IDUwMC4wKQoKIQohIGJ1aWxkaW5nLW9uIHNpZGVjaGFp bnMsIGdpdmVuIGtub3duIGJiIGF0b21zIChmcm9tIHBkYiBmaWxlIG9ubHkpLgohCiEgdG8gdXNl OiBjaGFuZ2UgdGhlIGxpbmUgd2l0aCBpbnB1dC5wZGIgYXBwcm9wcmlhdGVseS4gCiEgT3V0cHV0 IHdpbGwgYmUgaW4gb3V0LnBkYgohCiEgIHNldCBjb25zdHJhaW50cyB0byBvbmx5IGNhbGN1bGF0 ZSBuZWNlc3NhcnkgaW50ZXJhY3Rpb25zIAohICAgIChkb24ndCBjYWxjIGJiLWJiIGludGVyYWN0 aW9ucykKISAgZG9uJ3QgbWFrZSB0aGUgaW1wcm9wZXIgaW50ZXJhY3Rpb25zIHRvbyBzdHJvbmc6 IHdpbGwgdG9ycXVlIGJvbmRzLCBhbmdsZXMKIQohIHRvIHRyeTogdHVybiBvZmYgdndkIGVudGly ZWx5IGluIHN0YWdlMSEKIQohIHNjcmlwdCBiYXNlZCBvbiBOaWxnZXMgZXQuYWwuIHNjcmlwdCBm 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